Molecule SMILES: CC1CC11CCC2OC12
Rotational constants A, B, C (GHz): 3.19423, 1.24657, 1.16393
Dipole moment mu (Debye): 1.7614
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0925
HOMO-LUMO gap (Hartree): 0.3446
Electronic spatial extent r2 (Bohr^2): 1177.7844
Zero-point vibrational energy (Hartree): 0.183319
Internal energy at 0 K (Hartree): -387.078181
Internal energy at 298.15 K (Hartree): -387.069897
Enthalpy at 298.15 K (Hartree): -387.068953
Free energy at 298.15 K (Hartree): -387.110857
Heat capacity at 298.15 K (cal/mol K): 32.709
Atomization energy at 0 K (kcal/mol): -2030.71325035
Atomization energy at 298.15 K (kcal/mol): -2044.1795934901
Atomization enthalpy at 298.15 K (kcal/mol): -2056.034493518
Atomization free energy at 298.15 K (kcal/mol): -1888.5918744851