Molecule SMILES: CC1OC2C1C2C(C)=O
Rotational constants A, B, C (GHz): 3.84591, 1.10201, 1.01147
Dipole moment mu (Debye): 3.2884
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1260.2168
Zero-point vibrational energy (Hartree): 0.156999
Internal energy at 0 K (Hartree): -423.006385
Internal energy at 298.15 K (Hartree): -422.997338
Enthalpy at 298.15 K (Hartree): -422.996393
Free energy at 298.15 K (Hartree): -423.040574
Heat capacity at 298.15 K (cal/mol K): 33.348
Atomization energy at 0 K (kcal/mol): -1849.3273813371
Atomization energy at 298.15 K (kcal/mol): -1860.537202113
Atomization enthalpy at 298.15 K (kcal/mol): -1871.205482622
Atomization free energy at 298.15 K (kcal/mol): -1721.2703646891