Molecule SMILES: CCC1(C)C2OC2C1=O
Rotational constants A, B, C (GHz): 2.26688, 1.4847, 1.33256
Dipole moment mu (Debye): 2.7061
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1094.7149
Zero-point vibrational energy (Hartree): 0.156771
Internal energy at 0 K (Hartree): -423.005501
Internal energy at 298.15 K (Hartree): -422.996357
Enthalpy at 298.15 K (Hartree): -422.995412
Free energy at 298.15 K (Hartree): -423.039211
Heat capacity at 298.15 K (cal/mol K): 33.963
Atomization energy at 0 K (kcal/mol): -1848.7726633811
Atomization energy at 298.15 K (kcal/mol): -1859.9216157841
Atomization enthalpy at 298.15 K (kcal/mol): -1870.589896293
Atomization free energy at 298.15 K (kcal/mol): -1720.4150699221