Molecule SMILES: C1OC2CC=CC3C1C23
Rotational constants A, B, C (GHz): 2.57825, 2.08235, 1.63187
Dipole moment mu (Debye): 1.4922
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 907.0509
Zero-point vibrational energy (Hartree): 0.163034
Internal energy at 0 K (Hartree): -385.895659
Internal energy at 298.15 K (Hartree): -385.888909
Enthalpy at 298.15 K (Hartree): -385.887965
Free energy at 298.15 K (Hartree): -385.926778
Heat capacity at 298.15 K (cal/mol K): 27.771
Atomization energy at 0 K (kcal/mol): -1916.5216725661
Atomization energy at 298.15 K (kcal/mol): -1929.1735090241
Atomization enthalpy at 298.15 K (kcal/mol): -1939.842417042
Atomization free energy at 298.15 K (kcal/mol): -1786.7942269601