Molecule SMILES: CC12OC3C=CC1CC23
Rotational constants A, B, C (GHz): 2.75482, 1.95408, 1.67725
Dipole moment mu (Debye): 1.48
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 910.3506
Zero-point vibrational energy (Hartree): 0.160883
Internal energy at 0 K (Hartree): -385.859976
Internal energy at 298.15 K (Hartree): -385.853041
Enthalpy at 298.15 K (Hartree): -385.852096
Free energy at 298.15 K (Hartree): -385.890679
Heat capacity at 298.15 K (cal/mol K): 29.435
Atomization energy at 0 K (kcal/mol): -1894.1302689191
Atomization energy at 298.15 K (kcal/mol): -1906.666016212
Atomization enthalpy at 298.15 K (kcal/mol): -1917.334296721
Atomization free energy at 298.15 K (kcal/mol): -1764.141779569