Molecule SMILES: CC1CC(O)C(C1)C=O
Rotational constants A, B, C (GHz): 2.01648, 1.34639, 0.88201
Dipole moment mu (Debye): 3.0203
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1351.6841
Zero-point vibrational energy (Hartree): 0.181709
Internal energy at 0 K (Hartree): -424.254075
Internal energy at 298.15 K (Hartree): -424.244541
Enthalpy at 298.15 K (Hartree): -424.243597
Free energy at 298.15 K (Hartree): -424.289115
Heat capacity at 298.15 K (cal/mol K): 35.226
Atomization energy at 0 K (kcal/mol): -2004.4124656331
Atomization energy at 298.15 K (kcal/mol): -2017.0937950141
Atomization enthalpy at 298.15 K (kcal/mol): -2028.9486950421
Atomization free energy at 298.15 K (kcal/mol): -1863.518497372