Molecule SMILES: CC1OCC(=C1)C1CO1
Rotational constants A, B, C (GHz): 4.52321, 0.92791, 0.85396
Dipole moment mu (Debye): 2.2856
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1395.5704
Zero-point vibrational energy (Hartree): 0.158551
Internal energy at 0 K (Hartree): -423.008774
Internal energy at 298.15 K (Hartree): -423.00005
Enthalpy at 298.15 K (Hartree): -422.999106
Free energy at 298.15 K (Hartree): -423.042976
Heat capacity at 298.15 K (cal/mol K): 31.872
Atomization energy at 0 K (kcal/mol): -1850.8265003381
Atomization energy at 298.15 K (kcal/mol): -1862.239006521
Atomization enthalpy at 298.15 K (kcal/mol): -1872.907914539
Atomization free energy at 298.15 K (kcal/mol): -1722.777641307