Molecule SMILES: CC1COCC=C1C
Rotational constants A, B, C (GHz): 2.89874, 1.97513, 1.26633
Dipole moment mu (Debye): 1.38
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1007.0009
Zero-point vibrational energy (Hartree): 0.177687
Internal energy at 0 K (Hartree): -349.019518
Internal energy at 298.15 K (Hartree): -349.011378
Enthalpy at 298.15 K (Hartree): -349.010434
Free energy at 298.15 K (Hartree): -349.051646
Heat capacity at 298.15 K (cal/mol K): 31.263
Atomization energy at 0 K (kcal/mol): -1897.749740831
Atomization energy at 298.15 K (kcal/mol): -1910.417265014
Atomization enthalpy at 298.15 K (kcal/mol): -1921.679796546
Atomization free energy at 298.15 K (kcal/mol): -1764.411608439