Molecule SMILES: CC12OC3C(CC=C1)C23
Rotational constants A, B, C (GHz): 2.75064, 1.97785, 1.44211
Dipole moment mu (Debye): 1.6344
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 958.466
Zero-point vibrational energy (Hartree): 0.160318
Internal energy at 0 K (Hartree): -385.865329
Internal energy at 298.15 K (Hartree): -385.858058
Enthalpy at 298.15 K (Hartree): -385.857114
Free energy at 298.15 K (Hartree): -385.896459
Heat capacity at 298.15 K (cal/mol K): 30.187
Atomization energy at 0 K (kcal/mol): -1897.489324596
Atomization energy at 298.15 K (kcal/mol): -1909.8142288651
Atomization enthalpy at 298.15 K (kcal/mol): -1920.483136883
Atomization free energy at 298.15 K (kcal/mol): -1767.768781589