Molecule SMILES: CC1C2OCC=CC12C
Rotational constants A, B, C (GHz): 2.11466, 1.72675, 1.376
Dipole moment mu (Debye): 1.2136
Isotropic polarizability alpha (Bohr^3): 84.34
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1088.2662
Zero-point vibrational energy (Hartree): 0.182432
Internal energy at 0 K (Hartree): -387.084232
Internal energy at 298.15 K (Hartree): -387.075365
Enthalpy at 298.15 K (Hartree): -387.074421
Free energy at 298.15 K (Hartree): -387.117265
Heat capacity at 298.15 K (cal/mol K): 34.228
Atomization energy at 0 K (kcal/mol): -2034.510307309
Atomization energy at 298.15 K (kcal/mol): -2047.610812702
Atomization enthalpy at 298.15 K (kcal/mol): -2059.46571273
Atomization free energy at 298.15 K (kcal/mol): -1892.612952157