Molecule SMILES: CC(C=O)C1CC2NC12
Rotational constants A, B, C (GHz): 3.28731, 1.0888, 0.91433
Dipole moment mu (Debye): 3.6258
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1305.8747
Zero-point vibrational energy (Hartree): 0.17006
Internal energy at 0 K (Hartree): -403.112063
Internal energy at 298.15 K (Hartree): -403.103067
Enthalpy at 298.15 K (Hartree): -403.102122
Free energy at 298.15 K (Hartree): -403.146405
Heat capacity at 298.15 K (cal/mol K): 33.257
Atomization energy at 0 K (kcal/mol): -1903.370338944
Atomization energy at 298.15 K (kcal/mol): -1915.500715423
Atomization enthalpy at 298.15 K (kcal/mol): -1926.761991937
Atomization free energy at 298.15 K (kcal/mol): -1768.67176704