Molecule SMILES: CC1C2OC3CC=C1C23
Rotational constants A, B, C (GHz): 2.98385, 1.81527, 1.5244
Dipole moment mu (Debye): 0.9618
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 945.9425
Zero-point vibrational energy (Hartree): 0.16042
Internal energy at 0 K (Hartree): -385.831524
Internal energy at 298.15 K (Hartree): -385.824427
Enthalpy at 298.15 K (Hartree): -385.823483
Free energy at 298.15 K (Hartree): -385.862645
Heat capacity at 298.15 K (cal/mol K): 29.18
Atomization energy at 0 K (kcal/mol): -1876.2763828511
Atomization energy at 298.15 K (kcal/mol): -1888.710473686
Atomization enthalpy at 298.15 K (kcal/mol): -1899.379381704
Atomization free energy at 298.15 K (kcal/mol): -1746.550192263