Molecule SMILES: CC(C)C1(CCO1)C=O
Rotational constants A, B, C (GHz): 1.98312, 1.49522, 1.2254
Dipole moment mu (Debye): 1.9781
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1177.9604
Zero-point vibrational energy (Hartree): 0.179774
Internal energy at 0 K (Hartree): -424.223635
Internal energy at 298.15 K (Hartree): -424.213614
Enthalpy at 298.15 K (Hartree): -424.21267
Free energy at 298.15 K (Hartree): -424.258947
Heat capacity at 298.15 K (cal/mol K): 36.229
Atomization energy at 0 K (kcal/mol): -1985.3110916731
Atomization energy at 298.15 K (kcal/mol): -1997.6868241711
Atomization enthalpy at 298.15 K (kcal/mol): -2009.541724199
Atomization free energy at 298.15 K (kcal/mol): -1844.5878058601