Molecule SMILES: CCC1C2CC1C1OC21
Rotational constants A, B, C (GHz): 3.27003, 1.26927, 1.16214
Dipole moment mu (Debye): 1.7976
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0916
HOMO-LUMO gap (Hartree): 0.3425
Electronic spatial extent r2 (Bohr^2): 1168.0635
Zero-point vibrational energy (Hartree): 0.18424
Internal energy at 0 K (Hartree): -387.043523
Internal energy at 298.15 K (Hartree): -387.035846
Enthalpy at 298.15 K (Hartree): -387.034902
Free energy at 298.15 K (Hartree): -387.075704
Heat capacity at 298.15 K (cal/mol K): 31.234
Atomization energy at 0 K (kcal/mol): -2008.9650434281
Atomization energy at 298.15 K (kcal/mol): -2022.8122845311
Atomization enthalpy at 298.15 K (kcal/mol): -2034.667184559
Atomization free energy at 298.15 K (kcal/mol): -1866.533050608