Molecule SMILES: O=CCOC1C2CC1C2
Rotational constants A, B, C (GHz): 5.78975, 0.73787, 0.72957
Dipole moment mu (Debye): 2.7472
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1572.6596
Zero-point vibrational energy (Hartree): 0.158095
Internal energy at 0 K (Hartree): -422.968442
Internal energy at 298.15 K (Hartree): -422.959946
Enthalpy at 298.15 K (Hartree): -422.959001
Free energy at 298.15 K (Hartree): -423.003145
Heat capacity at 298.15 K (cal/mol K): 30.861
Atomization energy at 0 K (kcal/mol): -1825.51780735
Atomization energy at 298.15 K (kcal/mol): -1837.073385585
Atomization enthalpy at 298.15 K (kcal/mol): -1847.741666094
Atomization free energy at 298.15 K (kcal/mol): -1697.783330328