Molecule SMILES: CC1COCC=CC1
Rotational constants A, B, C (GHz): 3.23768, 1.78512, 1.22466
Dipole moment mu (Debye): 1.2088
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1026.2031
Zero-point vibrational energy (Hartree): 0.178242
Internal energy at 0 K (Hartree): -349.008063
Internal energy at 298.15 K (Hartree): -349.000054
Enthalpy at 298.15 K (Hartree): -348.99911
Free energy at 298.15 K (Hartree): -349.040488
Heat capacity at 298.15 K (cal/mol K): 30.487
Atomization energy at 0 K (kcal/mol): -1890.561625236
Atomization energy at 298.15 K (kcal/mol): -1903.311353098
Atomization enthalpy at 298.15 K (kcal/mol): -1914.57388463
Atomization free energy at 298.15 K (kcal/mol): -1757.409863017