Molecule SMILES: CCC1C2CC2C1C=O
Rotational constants A, B, C (GHz): 2.17652, 1.48355, 1.09981
Dipole moment mu (Debye): 2.5619
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1206.8545
Zero-point vibrational energy (Hartree): 0.181553
Internal energy at 0 K (Hartree): -387.072214
Internal energy at 298.15 K (Hartree): -387.062995
Enthalpy at 298.15 K (Hartree): -387.06205
Free energy at 298.15 K (Hartree): -387.106787
Heat capacity at 298.15 K (cal/mol K): 34.111
Atomization energy at 0 K (kcal/mol): -2026.968904147
Atomization energy at 298.15 K (kcal/mol): -2039.8485263721
Atomization enthalpy at 298.15 K (kcal/mol): -2051.702798891
Atomization free energy at 298.15 K (kcal/mol): -1886.0379128551