Molecule SMILES: O=CC12C3CN1C(=O)C23
Rotational constants A, B, C (GHz): 3.3602, 1.41047, 1.23537
Dipole moment mu (Debye): 2.7668
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0562
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 993.6144
Zero-point vibrational energy (Hartree): 0.100422
Internal energy at 0 K (Hartree): -436.639282
Internal energy at 298.15 K (Hartree): -436.632106
Enthalpy at 298.15 K (Hartree): -436.631162
Free energy at 298.15 K (Hartree): -436.671417
Heat capacity at 298.15 K (cal/mol K): 26.463
Atomization energy at 0 K (kcal/mol): -1471.048013394
Atomization energy at 298.15 K (kcal/mol): -1478.98851228
Atomization enthalpy at 298.15 K (kcal/mol): -1486.692440273
Atomization free energy at 298.15 K (kcal/mol): -1374.8213907711