Molecule SMILES: OC1CC2(NC12)C=O
Rotational constants A, B, C (GHz): 5.24668, 1.4101, 1.24568
Dipole moment mu (Debye): 2.4485
Isotropic polarizability alpha (Bohr^3): 63.87
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 943.8627
Zero-point vibrational energy (Hartree): 0.118562
Internal energy at 0 K (Hartree): -399.760767
Internal energy at 298.15 K (Hartree): -399.753557
Enthalpy at 298.15 K (Hartree): -399.752612
Free energy at 298.15 K (Hartree): -399.792309
Heat capacity at 298.15 K (cal/mol K): 27.037
Atomization energy at 0 K (kcal/mol): -1450.786375293
Atomization energy at 298.15 K (kcal/mol): -1459.593464108
Atomization enthalpy at 298.15 K (kcal/mol): -1467.890388106
Atomization free energy at 298.15 K (kcal/mol): -1349.943796466