Molecule SMILES: OC12C3CC1(NC23)C=O
Rotational constants A, B, C (GHz): 2.64035, 1.56585, 1.36993
Dipole moment mu (Debye): 3.0853
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 984.7402
Zero-point vibrational energy (Hartree): 0.123874
Internal energy at 0 K (Hartree): -437.814296
Internal energy at 298.15 K (Hartree): -437.806683
Enthalpy at 298.15 K (Hartree): -437.805739
Free energy at 298.15 K (Hartree): -437.846495
Heat capacity at 298.15 K (cal/mol K): 29.373
Atomization energy at 0 K (kcal/mol): -1580.5282536061
Atomization energy at 298.15 K (kcal/mol): -1589.971636547
Atomization enthalpy at 298.15 K (kcal/mol): -1598.86155655
Atomization free energy at 298.15 K (kcal/mol): -1470.9708297871