Molecule SMILES: CC1OC(C2CC2)C1C
Rotational constants A, B, C (GHz): 3.11642, 1.06445, 0.90437
Dipole moment mu (Debye): 1.5946
Isotropic polarizability alpha (Bohr^3): 86.31
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1405.7118
Zero-point vibrational energy (Hartree): 0.2051
Internal energy at 0 K (Hartree): -388.269444
Internal energy at 298.15 K (Hartree): -388.259769
Enthalpy at 298.15 K (Hartree): -388.258825
Free energy at 298.15 K (Hartree): -388.304636
Heat capacity at 298.15 K (cal/mol K): 36.38
Atomization energy at 0 K (kcal/mol): -2150.3898843031
Atomization energy at 298.15 K (kcal/mol): -2164.760467912
Atomization enthalpy at 298.15 K (kcal/mol): -2177.80135995
Atomization free energy at 298.15 K (kcal/mol): -1996.47635931