Molecule SMILES: O=CC1C2CCC1OC2
Rotational constants A, B, C (GHz): 3.0034, 1.47006, 1.43293
Dipole moment mu (Debye): 2.2894
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1000.3517
Zero-point vibrational energy (Hartree): 0.16149
Internal energy at 0 K (Hartree): -423.045001
Internal energy at 298.15 K (Hartree): -423.037541
Enthalpy at 298.15 K (Hartree): -423.036597
Free energy at 298.15 K (Hartree): -423.077212
Heat capacity at 298.15 K (cal/mol K): 29.053
Atomization energy at 0 K (kcal/mol): -1873.5592688811
Atomization energy at 298.15 K (kcal/mol): -1885.7649464401
Atomization enthalpy at 298.15 K (kcal/mol): -1896.433854458
Atomization free energy at 298.15 K (kcal/mol): -1744.261039431