Molecule SMILES: CC1CC1NC(=O)C=O
Rotational constants A, B, C (GHz): 2.9264, 0.98635, 0.90727
Dipole moment mu (Debye): 2.2123
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0763
HOMO-LUMO gap (Hartree): 0.1728
Electronic spatial extent r2 (Bohr^2): 1358.6213
Zero-point vibrational energy (Hartree): 0.145964
Internal energy at 0 K (Hartree): -439.109417
Internal energy at 298.15 K (Hartree): -439.099892
Enthalpy at 298.15 K (Hartree): -439.098948
Free energy at 298.15 K (Hartree): -439.145272
Heat capacity at 298.15 K (cal/mol K): 33.616
Atomization energy at 0 K (kcal/mol): -1765.3767172811
Atomization energy at 298.15 K (kcal/mol): -1775.3974085021
Atomization enthalpy at 298.15 K (kcal/mol): -1785.4733205151
Atomization free energy at 298.15 K (kcal/mol): -1644.742504594