Molecule SMILES: C1C2CC3OC12CC=C3
Rotational constants A, B, C (GHz): 2.71581, 2.12448, 1.59162
Dipole moment mu (Debye): 1.4887
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 903.7735
Zero-point vibrational energy (Hartree): 0.162437
Internal energy at 0 K (Hartree): -385.878878
Internal energy at 298.15 K (Hartree): -385.872377
Enthalpy at 298.15 K (Hartree): -385.871433
Free energy at 298.15 K (Hartree): -385.909181
Heat capacity at 298.15 K (cal/mol K): 28.258
Atomization energy at 0 K (kcal/mol): -1905.991444037
Atomization energy at 298.15 K (kcal/mol): -1918.799530236
Atomization enthalpy at 298.15 K (kcal/mol): -1929.468438254
Atomization free energy at 298.15 K (kcal/mol): -1775.751951087