Molecule SMILES: CC1CC(=O)CN1C=O
Rotational constants A, B, C (GHz): 2.37956, 1.34924, 0.97053
Dipole moment mu (Debye): 3.9646
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1218.8305
Zero-point vibrational energy (Hartree): 0.14712
Internal energy at 0 K (Hartree): -439.143827
Internal energy at 298.15 K (Hartree): -439.135095
Enthalpy at 298.15 K (Hartree): -439.134151
Free energy at 298.15 K (Hartree): -439.177919
Heat capacity at 298.15 K (cal/mol K): 31.83
Atomization energy at 0 K (kcal/mol): -1786.9693019711
Atomization energy at 298.15 K (kcal/mol): -1797.487607829
Atomization enthalpy at 298.15 K (kcal/mol): -1807.563519842
Atomization free energy at 298.15 K (kcal/mol): -1665.228790917