Molecule SMILES: OC12CC=CC1NC2=O
Rotational constants A, B, C (GHz): 2.61061, 1.66977, 1.41787
Dipole moment mu (Debye): 2.6725
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 960.6934
Zero-point vibrational energy (Hartree): 0.124758
Internal energy at 0 K (Hartree): -437.911297
Internal energy at 298.15 K (Hartree): -437.903408
Enthalpy at 298.15 K (Hartree): -437.902464
Free energy at 298.15 K (Hartree): -437.94375
Heat capacity at 298.15 K (cal/mol K): 29.848
Atomization energy at 0 K (kcal/mol): -1641.3972541151
Atomization energy at 298.15 K (kcal/mol): -1650.667444572
Atomization enthalpy at 298.15 K (kcal/mol): -1659.557364575
Atomization free energy at 298.15 K (kcal/mol): -1531.9992175821