Molecule SMILES: C1CC1C12OC1CC=C2
Rotational constants A, B, C (GHz): 3.60642, 1.26643, 1.12254
Dipole moment mu (Debye): 1.8058
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1149.5105
Zero-point vibrational energy (Hartree): 0.159855
Internal energy at 0 K (Hartree): -385.865607
Internal energy at 298.15 K (Hartree): -385.857934
Enthalpy at 298.15 K (Hartree): -385.85699
Free energy at 298.15 K (Hartree): -385.89789
Heat capacity at 298.15 K (cal/mol K): 30.581
Atomization energy at 0 K (kcal/mol): -1897.6637720981
Atomization energy at 298.15 K (kcal/mol): -1909.7364177491
Atomization enthalpy at 298.15 K (kcal/mol): -1920.405325767
Atomization free energy at 298.15 K (kcal/mol): -1768.6667469681