Molecule SMILES: CC1CC2(CO)NC12
Rotational constants A, B, C (GHz): 5.09381, 1.27055, 1.19259
Dipole moment mu (Debye): 2.9338
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1077.3216
Zero-point vibrational energy (Hartree): 0.165223
Internal energy at 0 K (Hartree): -365.013466
Internal energy at 298.15 K (Hartree): -365.00511
Enthalpy at 298.15 K (Hartree): -365.004166
Free energy at 298.15 K (Hartree): -365.046159
Heat capacity at 298.15 K (cal/mol K): 31.331
Atomization energy at 0 K (kcal/mol): -1745.347885019
Atomization energy at 298.15 K (kcal/mol): -1756.9906870051
Atomization enthalpy at 298.15 K (kcal/mol): -1767.660222532
Atomization free energy at 298.15 K (kcal/mol): -1618.741669179