Molecule SMILES: O=CCC1C2CC1OC2
Rotational constants A, B, C (GHz): 4.00798, 0.96846, 0.94258
Dipole moment mu (Debye): 1.0419
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1292.2651
Zero-point vibrational energy (Hartree): 0.15972
Internal energy at 0 K (Hartree): -423.005706
Internal energy at 298.15 K (Hartree): -422.997749
Enthalpy at 298.15 K (Hartree): -422.996805
Free energy at 298.15 K (Hartree): -423.039482
Heat capacity at 298.15 K (cal/mol K): 30.052
Atomization energy at 0 K (kcal/mol): -1848.901302726
Atomization energy at 298.15 K (kcal/mol): -1860.795108312
Atomization enthalpy at 298.15 K (kcal/mol): -1871.46401633
Atomization free energy at 298.15 K (kcal/mol): -1720.5851248611