Molecule SMILES: CCC1C2CCC12OC
Rotational constants A, B, C (GHz): 2.36231, 1.22793, 0.9693
Dipole moment mu (Debye): 0.9752
Isotropic polarizability alpha (Bohr^3): 86.19
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1360.0032
Zero-point vibrational energy (Hartree): 0.204665
Internal energy at 0 K (Hartree): -388.25443
Internal energy at 298.15 K (Hartree): -388.244582
Enthalpy at 298.15 K (Hartree): -388.243638
Free energy at 298.15 K (Hartree): -388.289387
Heat capacity at 298.15 K (cal/mol K): 36.704
Atomization energy at 0 K (kcal/mol): -2140.9684641771
Atomization energy at 298.15 K (kcal/mol): -2155.2304887291
Atomization enthalpy at 298.15 K (kcal/mol): -2168.271380767
Atomization free energy at 298.15 K (kcal/mol): -1986.907474569