Molecule SMILES: CC1C2C3C(CN23)C1=O
Rotational constants A, B, C (GHz): 2.78806, 1.80789, 1.3135
Dipole moment mu (Debye): 1.2151
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 987.4285
Zero-point vibrational energy (Hartree): 0.149143
Internal energy at 0 K (Hartree): -401.929047
Internal energy at 298.15 K (Hartree): -401.921698
Enthalpy at 298.15 K (Hartree): -401.920754
Free energy at 298.15 K (Hartree): -401.960811
Heat capacity at 298.15 K (cal/mol K): 29.004
Atomization energy at 0 K (kcal/mol): -1788.8687717141
Atomization energy at 298.15 K (kcal/mol): -1800.2555500281
Atomization enthalpy at 298.15 K (kcal/mol): -1810.331462041
Atomization free energy at 298.15 K (kcal/mol): -1665.9234433801