Molecule SMILES: O=CC1OC2CCC1C2
Rotational constants A, B, C (GHz): 2.87028, 1.55091, 1.49211
Dipole moment mu (Debye): 3.4598
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 983.2672
Zero-point vibrational energy (Hartree): 0.161267
Internal energy at 0 K (Hartree): -423.046106
Internal energy at 298.15 K (Hartree): -423.03875
Enthalpy at 298.15 K (Hartree): -423.037806
Free energy at 298.15 K (Hartree): -423.078122
Heat capacity at 298.15 K (cal/mol K): 28.985
Atomization energy at 0 K (kcal/mol): -1874.2526663261
Atomization energy at 298.15 K (kcal/mol): -1886.523604821
Atomization enthalpy at 298.15 K (kcal/mol): -1897.192512839
Atomization free energy at 298.15 K (kcal/mol): -1744.832072621