Molecule SMILES: CC(CC1CO1)C=O
Rotational constants A, B, C (GHz): 4.01148, 1.05648, 0.9448
Dipole moment mu (Debye): 3.5918
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1247.9518
Zero-point vibrational energy (Hartree): 0.151203
Internal energy at 0 K (Hartree): -384.926801
Internal energy at 298.15 K (Hartree): -384.917749
Enthalpy at 298.15 K (Hartree): -384.916804
Free energy at 298.15 K (Hartree): -384.962124
Heat capacity at 298.15 K (cal/mol K): 31.135
Atomization energy at 0 K (kcal/mol): -1703.2357560291
Atomization energy at 298.15 K (kcal/mol): -1713.5532590071
Atomization enthalpy at 298.15 K (kcal/mol): -1723.62917102
Atomization free energy at 298.15 K (kcal/mol): -1585.0174529921