Molecule SMILES: CC1C=C(C)C2OC12C
Rotational constants A, B, C (GHz): 2.53995, 1.46591, 1.11395
Dipole moment mu (Debye): 1.7089
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1201.3622
Zero-point vibrational energy (Hartree): 0.180938
Internal energy at 0 K (Hartree): -387.099724
Internal energy at 298.15 K (Hartree): -387.09043
Enthalpy at 298.15 K (Hartree): -387.089486
Free energy at 298.15 K (Hartree): -387.133117
Heat capacity at 298.15 K (cal/mol K): 35.546
Atomization energy at 0 K (kcal/mol): -2044.231676737
Atomization energy at 298.15 K (kcal/mol): -2057.0642357871
Atomization enthalpy at 298.15 K (kcal/mol): -2068.919135815
Atomization free energy at 298.15 K (kcal/mol): -1902.5602248251