Molecule SMILES: CC12OC3CC1C=CC23
Rotational constants A, B, C (GHz): 2.4671, 2.16384, 1.72737
Dipole moment mu (Debye): 1.4433
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 894.2844
Zero-point vibrational energy (Hartree): 0.161584
Internal energy at 0 K (Hartree): -385.879197
Internal energy at 298.15 K (Hartree): -385.872433
Enthalpy at 298.15 K (Hartree): -385.871489
Free energy at 298.15 K (Hartree): -385.909765
Heat capacity at 298.15 K (cal/mol K): 28.935
Atomization energy at 0 K (kcal/mol): -1906.191619408
Atomization energy at 298.15 K (kcal/mol): -1918.83467074
Atomization enthalpy at 298.15 K (kcal/mol): -1929.503578758
Atomization free energy at 298.15 K (kcal/mol): -1776.118416343