Molecule SMILES: CC1CC2OCC1C2C
Rotational constants A, B, C (GHz): 2.21167, 1.69398, 1.39277
Dipole moment mu (Debye): 1.6971
Isotropic polarizability alpha (Bohr^3): 83.83
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1096.8632
Zero-point vibrational energy (Hartree): 0.208459
Internal energy at 0 K (Hartree): -388.309816
Internal energy at 298.15 K (Hartree): -388.301549
Enthalpy at 298.15 K (Hartree): -388.300605
Free energy at 298.15 K (Hartree): -388.342054
Heat capacity at 298.15 K (cal/mol K): 33.617
Atomization energy at 0 K (kcal/mol): -2175.7236776511
Atomization energy at 298.15 K (kcal/mol): -2190.9777939321
Atomization enthalpy at 298.15 K (kcal/mol): -2204.01868597
Atomization free energy at 298.15 K (kcal/mol): -2019.9564910721