Molecule SMILES: CC1=CC2(CO)CC1C2
Rotational constants A, B, C (GHz): 3.16385, 1.19845, 1.04533
Dipole moment mu (Debye): 1.1566
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1246.1885
Zero-point vibrational energy (Hartree): 0.182551
Internal energy at 0 K (Hartree): -387.059675
Internal energy at 298.15 K (Hartree): -387.05089
Enthalpy at 298.15 K (Hartree): -387.049946
Free energy at 298.15 K (Hartree): -387.092945
Heat capacity at 298.15 K (cal/mol K): 34.175
Atomization energy at 0 K (kcal/mol): -2019.1005687961
Atomization energy at 298.15 K (kcal/mol): -2032.2525299271
Atomization enthalpy at 298.15 K (kcal/mol): -2044.107429955
Atomization free energy at 298.15 K (kcal/mol): -1877.351933277