Molecule SMILES: O=CC1CC2COC1C2
Rotational constants A, B, C (GHz): 3.24288, 1.30969, 1.23397
Dipole moment mu (Debye): 3.7793
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1080.4981
Zero-point vibrational energy (Hartree): 0.161434
Internal energy at 0 K (Hartree): -423.047123
Internal energy at 298.15 K (Hartree): -423.039656
Enthalpy at 298.15 K (Hartree): -423.038712
Free energy at 298.15 K (Hartree): -423.079662
Heat capacity at 298.15 K (cal/mol K): 29.057
Atomization energy at 0 K (kcal/mol): -1874.8908429791
Atomization energy at 298.15 K (kcal/mol): -1887.0921279751
Atomization enthalpy at 298.15 K (kcal/mol): -1897.761035993
Atomization free energy at 298.15 K (kcal/mol): -1745.7984364811