Molecule SMILES: OC12CC1NC2=O
Rotational constants A, B, C (GHz): 4.11833, 3.02182, 2.12585
Dipole moment mu (Debye): 3.469
Isotropic polarizability alpha (Bohr^3): 50.79
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 609.1441
Zero-point vibrational energy (Hartree): 0.090112
Internal energy at 0 K (Hartree): -360.492675
Internal energy at 298.15 K (Hartree): -360.486607
Enthalpy at 298.15 K (Hartree): -360.485663
Free energy at 298.15 K (Hartree): -360.522299
Heat capacity at 298.15 K (cal/mol K): 22.845
Atomization energy at 0 K (kcal/mol): -1186.7469033271
Atomization energy at 298.15 K (kcal/mol): -1193.604321679
Atomization enthalpy at 298.15 K (kcal/mol): -1200.12351268
Atomization free energy at 298.15 K (kcal/mol): -1107.198842415