Molecule SMILES: CC1CC=CCOC1=O
Rotational constants A, B, C (GHz): 2.2523, 1.74297, 1.14669
Dipole moment mu (Debye): 4.1814
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1100.2209
Zero-point vibrational energy (Hartree): 0.160155
Internal energy at 0 K (Hartree): -423.058379
Internal energy at 298.15 K (Hartree): -423.049981
Enthalpy at 298.15 K (Hartree): -423.049037
Free energy at 298.15 K (Hartree): -423.091616
Heat capacity at 298.15 K (cal/mol K): 31.965
Atomization energy at 0 K (kcal/mol): -1881.9540842831
Atomization energy at 298.15 K (kcal/mol): -1893.5711584001
Atomization enthalpy at 298.15 K (kcal/mol): -1904.240066418
Atomization free energy at 298.15 K (kcal/mol): -1753.2996790671