Molecule SMILES: CCC12OC3CC1CC23
Rotational constants A, B, C (GHz): 2.95305, 1.5199, 1.37963
Dipole moment mu (Debye): 1.4003
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1060.8678
Zero-point vibrational energy (Hartree): 0.18435
Internal energy at 0 K (Hartree): -387.060998
Internal energy at 298.15 K (Hartree): -387.053395
Enthalpy at 298.15 K (Hartree): -387.052451
Free energy at 298.15 K (Hartree): -387.092944
Heat capacity at 298.15 K (cal/mol K): 31.072
Atomization energy at 0 K (kcal/mol): -2019.930763203
Atomization energy at 298.15 K (kcal/mol): -2033.8244399721
Atomization enthalpy at 298.15 K (kcal/mol): -2045.67934
Atomization free energy at 298.15 K (kcal/mol): -1877.351305768