Molecule SMILES: CC1CC1C(=O)C(N)=O
Rotational constants A, B, C (GHz): 3.11277, 1.04954, 0.93553
Dipole moment mu (Debye): 1.0773
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1314.5232
Zero-point vibrational energy (Hartree): 0.146699
Internal energy at 0 K (Hartree): -439.132413
Internal energy at 298.15 K (Hartree): -439.123003
Enthalpy at 298.15 K (Hartree): -439.122059
Free energy at 298.15 K (Hartree): -439.167104
Heat capacity at 298.15 K (cal/mol K): 34.442
Atomization energy at 0 K (kcal/mol): -1779.8069142451
Atomization energy at 298.15 K (kcal/mol): -1789.899769001
Atomization enthalpy at 298.15 K (kcal/mol): -1799.975681014
Atomization free energy at 298.15 K (kcal/mol): -1658.442281082