Molecule SMILES: CC1(CO1)C1=CCCC1
Rotational constants A, B, C (GHz): 3.28615, 1.12841, 0.97376
Dipole moment mu (Debye): 1.7851
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1303.5196
Zero-point vibrational energy (Hartree): 0.182542
Internal energy at 0 K (Hartree): -387.092486
Internal energy at 298.15 K (Hartree): -387.083618
Enthalpy at 298.15 K (Hartree): -387.082674
Free energy at 298.15 K (Hartree): -387.126266
Heat capacity at 298.15 K (cal/mol K): 33.676
Atomization energy at 0 K (kcal/mol): -2039.6897665951
Atomization energy at 298.15 K (kcal/mol): -2052.789644479
Atomization enthalpy at 298.15 K (kcal/mol): -2064.644544507
Atomization free energy at 298.15 K (kcal/mol): -1898.261160666