Molecule SMILES: O=CC(=O)C1CC2NC12
Rotational constants A, B, C (GHz): 3.10949, 1.32216, 1.03349
Dipole moment mu (Debye): 2.6509
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0901
HOMO-LUMO gap (Hartree): 0.1437
Electronic spatial extent r2 (Bohr^2): 1126.8931
Zero-point vibrational energy (Hartree): 0.123136
Internal energy at 0 K (Hartree): -437.84674
Internal energy at 298.15 K (Hartree): -437.838589
Enthalpy at 298.15 K (Hartree): -437.837645
Free energy at 298.15 K (Hartree): -437.880435
Heat capacity at 298.15 K (cal/mol K): 29.471
Atomization energy at 0 K (kcal/mol): -1600.8871556021
Atomization energy at 298.15 K (kcal/mol): -1609.9929387011
Atomization enthalpy at 298.15 K (kcal/mol): -1618.882858704
Atomization free energy at 298.15 K (kcal/mol): -1492.268485247