Molecule SMILES: CCC12CCC(O1)C2C
Rotational constants A, B, C (GHz): 2.25716, 1.60832, 1.17973
Dipole moment mu (Debye): 1.486
Isotropic polarizability alpha (Bohr^3): 84.83
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1183.2048
Zero-point vibrational energy (Hartree): 0.206415
Internal energy at 0 K (Hartree): -388.288495
Internal energy at 298.15 K (Hartree): -388.279551
Enthalpy at 298.15 K (Hartree): -388.278606
Free energy at 298.15 K (Hartree): -388.321731
Heat capacity at 298.15 K (cal/mol K): 35.264
Atomization energy at 0 K (kcal/mol): -2162.3445582621
Atomization energy at 298.15 K (kcal/mol): -2177.1738509501
Atomization enthalpy at 298.15 K (kcal/mol): -2190.214115479
Atomization free energy at 298.15 K (kcal/mol): -2007.2036256651