Molecule SMILES: CC12CC=CC1C1OC21
Rotational constants A, B, C (GHz): 2.26629, 2.09424, 1.56204
Dipole moment mu (Debye): 1.6936
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 947.9801
Zero-point vibrational energy (Hartree): 0.159847
Internal energy at 0 K (Hartree): -385.862398
Internal energy at 298.15 K (Hartree): -385.855007
Enthalpy at 298.15 K (Hartree): -385.854063
Free energy at 298.15 K (Hartree): -385.893732
Heat capacity at 298.15 K (cal/mol K): 30.217
Atomization energy at 0 K (kcal/mol): -1895.650095717
Atomization energy at 298.15 K (kcal/mol): -1907.8996989061
Atomization enthalpy at 298.15 K (kcal/mol): -1918.568606924
Atomization free energy at 298.15 K (kcal/mol): -1766.0575645461