Molecule SMILES: CC12OC1C=CC1CC21
Rotational constants A, B, C (GHz): 2.62042, 1.8318, 1.35753
Dipole moment mu (Debye): 1.8463
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1005.5564
Zero-point vibrational energy (Hartree): 0.160615
Internal energy at 0 K (Hartree): -385.881242
Internal energy at 298.15 K (Hartree): -385.873762
Enthalpy at 298.15 K (Hartree): -385.872818
Free energy at 298.15 K (Hartree): -385.912645
Heat capacity at 298.15 K (cal/mol K): 30.699
Atomization energy at 0 K (kcal/mol): -1907.474875313
Atomization energy at 298.15 K (kcal/mol): -1919.668630201
Atomization enthalpy at 298.15 K (kcal/mol): -1930.337538219
Atomization free energy at 298.15 K (kcal/mol): -1777.925642263