Molecule SMILES: CC1(CO)C=CC2NC12
Rotational constants A, B, C (GHz): 3.03222, 1.32178, 1.19056
Dipole moment mu (Debye): 2.7647
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1124.6296
Zero-point vibrational energy (Hartree): 0.171181
Internal energy at 0 K (Hartree): -403.121328
Internal energy at 298.15 K (Hartree): -403.112607
Enthalpy at 298.15 K (Hartree): -403.111662
Free energy at 298.15 K (Hartree): -403.154249
Heat capacity at 298.15 K (cal/mol K): 33.912
Atomization energy at 0 K (kcal/mol): -1909.1842098291
Atomization energy at 298.15 K (kcal/mol): -1921.4871512831
Atomization enthalpy at 298.15 K (kcal/mol): -1932.748427797
Atomization free energy at 298.15 K (kcal/mol): -1773.593947636