Molecule SMILES: CC1C=C(C)CC11CO1
Rotational constants A, B, C (GHz): 2.52758, 1.37371, 1.02512
Dipole moment mu (Debye): 1.8265
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1250.7508
Zero-point vibrational energy (Hartree): 0.181514
Internal energy at 0 K (Hartree): -387.094964
Internal energy at 298.15 K (Hartree): -387.085891
Enthalpy at 298.15 K (Hartree): -387.084947
Free energy at 298.15 K (Hartree): -387.128662
Heat capacity at 298.15 K (cal/mol K): 34.713
Atomization energy at 0 K (kcal/mol): -2041.2447338971
Atomization energy at 298.15 K (kcal/mol): -2054.2159724361
Atomization enthalpy at 298.15 K (kcal/mol): -2066.070872464
Atomization free energy at 298.15 K (kcal/mol): -1899.7646722301