Molecule SMILES: CC1=C2COCC2CC1
Rotational constants A, B, C (GHz): 2.65241, 1.51448, 1.02638
Dipole moment mu (Debye): 1.8041
Isotropic polarizability alpha (Bohr^3): 85.74
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1199.8444
Zero-point vibrational energy (Hartree): 0.184421
Internal energy at 0 K (Hartree): -387.111658
Internal energy at 298.15 K (Hartree): -387.103334
Enthalpy at 298.15 K (Hartree): -387.10239
Free energy at 298.15 K (Hartree): -387.144539
Heat capacity at 298.15 K (cal/mol K): 31.969
Atomization energy at 0 K (kcal/mol): -2051.720369143
Atomization energy at 298.15 K (kcal/mol): -2065.1616119231
Atomization enthalpy at 298.15 K (kcal/mol): -2077.016511951
Atomization free energy at 298.15 K (kcal/mol): -1909.7276326231