Molecule SMILES: O=CCC12CC1COC2
Rotational constants A, B, C (GHz): 3.80199, 1.01009, 0.90581
Dipole moment mu (Debye): 2.871
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1302.2432
Zero-point vibrational energy (Hartree): 0.159083
Internal energy at 0 K (Hartree): -423.026237
Internal energy at 298.15 K (Hartree): -423.017834
Enthalpy at 298.15 K (Hartree): -423.01689
Free energy at 298.15 K (Hartree): -423.060155
Heat capacity at 298.15 K (cal/mol K): 31.176
Atomization energy at 0 K (kcal/mol): -1861.7846900051
Atomization energy at 298.15 K (kcal/mol): -1873.398626577
Atomization enthalpy at 298.15 K (kcal/mol): -1884.067534595
Atomization free energy at 298.15 K (kcal/mol): -1733.5576184181