Molecule SMILES: CC1C2C(O)CCC12C
Rotational constants A, B, C (GHz): 2.29112, 1.43659, 1.23993
Dipole moment mu (Debye): 1.3591
Isotropic polarizability alpha (Bohr^3): 85.33
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1181.5252
Zero-point vibrational energy (Hartree): 0.205916
Internal energy at 0 K (Hartree): -388.295581
Internal energy at 298.15 K (Hartree): -388.285961
Enthalpy at 298.15 K (Hartree): -388.285017
Free energy at 298.15 K (Hartree): -388.329549
Heat capacity at 298.15 K (cal/mol K): 36.97
Atomization energy at 0 K (kcal/mol): -2166.7910870361
Atomization energy at 298.15 K (kcal/mol): -2181.19618364
Atomization enthalpy at 298.15 K (kcal/mol): -2194.237075678
Atomization free energy at 298.15 K (kcal/mol): -2012.109491027