Molecule SMILES: CCC1C2C1C(O)C2C
Rotational constants A, B, C (GHz): 2.9234, 1.05993, 0.93579
Dipole moment mu (Debye): 1.5656
Isotropic polarizability alpha (Bohr^3): 85.86
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1399.1966
Zero-point vibrational energy (Hartree): 0.20505
Internal energy at 0 K (Hartree): -388.263222
Internal energy at 298.15 K (Hartree): -388.253464
Enthalpy at 298.15 K (Hartree): -388.25252
Free energy at 298.15 K (Hartree): -388.297688
Heat capacity at 298.15 K (cal/mol K): 37.273
Atomization energy at 0 K (kcal/mol): -2146.485523305
Atomization energy at 298.15 K (kcal/mol): -2160.8040236671
Atomization enthalpy at 298.15 K (kcal/mol): -2173.844915705
Atomization free energy at 298.15 K (kcal/mol): -1992.1164267781