Molecule SMILES: CC1C(C)C1N(C)C=O
Rotational constants A, B, C (GHz): 2.37343, 1.23358, 0.98322
Dipole moment mu (Debye): 3.8198
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1311.5663
Zero-point vibrational energy (Hartree): 0.19296
Internal energy at 0 K (Hartree): -404.361853
Internal energy at 298.15 K (Hartree): -404.351515
Enthalpy at 298.15 K (Hartree): -404.350571
Free energy at 298.15 K (Hartree): -404.397071
Heat capacity at 298.15 K (cal/mol K): 37.503
Atomization energy at 0 K (kcal/mol): -2059.77319214
Atomization energy at 298.15 K (kcal/mol): -2072.8385570291
Atomization enthalpy at 298.15 K (kcal/mol): -2085.286453062
Atomization free energy at 298.15 K (kcal/mol): -1912.253356348