Molecule SMILES: CC1=CCC2(CO)NC12
Rotational constants A, B, C (GHz): 4.00323, 1.05568, 0.94026
Dipole moment mu (Debye): 1.5523
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1305.0946
Zero-point vibrational energy (Hartree): 0.171089
Internal energy at 0 K (Hartree): -403.132942
Internal energy at 298.15 K (Hartree): -403.124072
Enthalpy at 298.15 K (Hartree): -403.123128
Free energy at 298.15 K (Hartree): -403.166317
Heat capacity at 298.15 K (cal/mol K): 33.92
Atomization energy at 0 K (kcal/mol): -1916.4720993551
Atomization energy at 298.15 K (kcal/mol): -1928.6815419681
Atomization enthalpy at 298.15 K (kcal/mol): -1939.943445991
Atomization free energy at 298.15 K (kcal/mol): -1781.1667262481