Molecule SMILES: CC1C2C3C1C(=O)C23C
Rotational constants A, B, C (GHz): 2.93838, 1.49497, 1.15141
Dipole moment mu (Debye): 3.4114
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1118.4984
Zero-point vibrational energy (Hartree): 0.15845
Internal energy at 0 K (Hartree): -385.872339
Internal energy at 298.15 K (Hartree): -385.863982
Enthalpy at 298.15 K (Hartree): -385.863038
Free energy at 298.15 K (Hartree): -385.904913
Heat capacity at 298.15 K (cal/mol K): 32.225
Atomization energy at 0 K (kcal/mol): -1901.8881626861
Atomization energy at 298.15 K (kcal/mol): -1913.5315921811
Atomization enthalpy at 298.15 K (kcal/mol): -1924.200500199
Atomization free energy at 298.15 K (kcal/mol): -1773.0737426751