Molecule SMILES: CCC12OC1(C)CC2=O
Rotational constants A, B, C (GHz): 2.13907, 1.60286, 1.07213
Dipole moment mu (Debye): 3.0255
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1188.572
Zero-point vibrational energy (Hartree): 0.156254
Internal energy at 0 K (Hartree): -423.022612
Internal energy at 298.15 K (Hartree): -423.013181
Enthalpy at 298.15 K (Hartree): -423.012237
Free energy at 298.15 K (Hartree): -423.05709
Heat capacity at 298.15 K (cal/mol K): 34.528
Atomization energy at 0 K (kcal/mol): -1859.5099698801
Atomization energy at 298.15 K (kcal/mol): -1870.4788272
Atomization enthalpy at 298.15 K (kcal/mol): -1881.147735218
Atomization free energy at 298.15 K (kcal/mol): -1731.634303333