Molecule SMILES: CC1(C)CC2NC12CO
Rotational constants A, B, C (GHz): 2.48979, 1.32493, 1.16184
Dipole moment mu (Debye): 1.2033
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0567
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1201.6054
Zero-point vibrational energy (Hartree): 0.193027
Internal energy at 0 K (Hartree): -404.306006
Internal energy at 298.15 K (Hartree): -404.296219
Enthalpy at 298.15 K (Hartree): -404.295275
Free energy at 298.15 K (Hartree): -404.34019
Heat capacity at 298.15 K (cal/mol K): 37.339
Atomization energy at 0 K (kcal/mol): -2024.7286970171
Atomization energy at 298.15 K (kcal/mol): -2038.1398193651
Atomization enthalpy at 298.15 K (kcal/mol): -2050.587715398
Atomization free energy at 298.15 K (kcal/mol): -1876.5600169191