Molecule SMILES: C1CC1OC2CC2
Rotational constants A, B, C (GHz): 8.23466, 1.42416, 1.3991
Dipole moment mu (Debye): 1.0107
Isotropic polarizability alpha (Bohr^3): 65.17
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.096
HOMO-LUMO gap (Hartree): 0.336
Electronic spatial extent r2 (Bohr^2): 923.0521
Zero-point vibrational energy (Hartree): 0.147725
Internal energy at 0 K (Hartree): -309.674575
Internal energy at 298.15 K (Hartree): -309.667457
Enthalpy at 298.15 K (Hartree): -309.666512
Free energy at 298.15 K (Hartree): -309.70608
Heat capacity at 298.15 K (cal/mol K): 26.543
Atomization energy at 0 K (kcal/mol): -1585.485574706
Atomization energy at 298.15 K (kcal/mol): -1596.128127346
Atomization enthalpy at 298.15 K (kcal/mol): -1605.611670863
Atomization free energy at 298.15 K (kcal/mol): -1474.254584384