Molecule SMILES: CC12CC=CC3OC1C23
Rotational constants A, B, C (GHz): 2.71495, 1.93164, 1.40537
Dipole moment mu (Debye): 1.7569
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 972.2627
Zero-point vibrational energy (Hartree): 0.160633
Internal energy at 0 K (Hartree): -385.859851
Internal energy at 298.15 K (Hartree): -385.852593
Enthalpy at 298.15 K (Hartree): -385.851649
Free energy at 298.15 K (Hartree): -385.891015
Heat capacity at 298.15 K (cal/mol K): 29.972
Atomization energy at 0 K (kcal/mol): -1894.0518302941
Atomization energy at 298.15 K (kcal/mol): -1906.3848921801
Atomization enthalpy at 298.15 K (kcal/mol): -1917.053800198
Atomization free energy at 298.15 K (kcal/mol): -1764.3526225931