Molecule SMILES: CC1(CCC1)COC
Rotational constants A, B, C (GHz): 3.4541, 1.30383, 1.16406
Dipole moment mu (Debye): 0.9499
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 1167.381
Zero-point vibrational energy (Hartree): 0.199128
Internal energy at 0 K (Hartree): -350.18965
Internal energy at 298.15 K (Hartree): -350.18036
Enthalpy at 298.15 K (Hartree): -350.179416
Free energy at 298.15 K (Hartree): -350.223519
Heat capacity at 298.15 K (cal/mol K): 34.215
Atomization energy at 0 K (kcal/mol): -2004.166482105
Atomization energy at 298.15 K (kcal/mol): -2017.889476426
Atomization enthalpy at 298.15 K (kcal/mol): -2030.337999968
Atomization free energy at 298.15 K (kcal/mol): -1858.54988111