Molecule SMILES: CC(C)C(C=O)C1CO1
Rotational constants A, B, C (GHz): 2.19891, 1.28399, 0.90506
Dipole moment mu (Debye): 2.7013
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1347.6778
Zero-point vibrational energy (Hartree): 0.179311
Internal energy at 0 K (Hartree): -424.213344
Internal energy at 298.15 K (Hartree): -424.203078
Enthalpy at 298.15 K (Hartree): -424.202134
Free energy at 298.15 K (Hartree): -424.249504
Heat capacity at 298.15 K (cal/mol K): 36.618
Atomization energy at 0 K (kcal/mol): -1978.8533965541
Atomization energy at 298.15 K (kcal/mol): -1991.0753893471
Atomization enthalpy at 298.15 K (kcal/mol): -2002.930289375
Atomization free energy at 298.15 K (kcal/mol): -1838.6622383731