Molecule SMILES: C1C2OC3CC12C=CC3
Rotational constants A, B, C (GHz): 2.68717, 2.10952, 1.59363
Dipole moment mu (Debye): 1.3434
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 902.6573
Zero-point vibrational energy (Hartree): 0.162242
Internal energy at 0 K (Hartree): -385.862713
Internal energy at 298.15 K (Hartree): -385.856163
Enthalpy at 298.15 K (Hartree): -385.855219
Free energy at 298.15 K (Hartree): -385.893079
Heat capacity at 298.15 K (cal/mol K): 28.415
Atomization energy at 0 K (kcal/mol): -1895.847761052
Atomization energy at 298.15 K (kcal/mol): -1908.62509931
Atomization enthalpy at 298.15 K (kcal/mol): -1919.294007328
Atomization free energy at 298.15 K (kcal/mol): -1765.647801169