Molecule SMILES: CCC(C)C1OC1C=O
Rotational constants A, B, C (GHz): 2.53633, 0.97961, 0.94351
Dipole moment mu (Debye): 2.9428
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1418.1842
Zero-point vibrational energy (Hartree): 0.179208
Internal energy at 0 K (Hartree): -424.219656
Internal energy at 298.15 K (Hartree): -424.209292
Enthalpy at 298.15 K (Hartree): -424.208348
Free energy at 298.15 K (Hartree): -424.255749
Heat capacity at 298.15 K (cal/mol K): 36.657
Atomization energy at 0 K (kcal/mol): -1982.8142333621
Atomization energy at 298.15 K (kcal/mol): -1994.9747302731
Atomization enthalpy at 298.15 K (kcal/mol): -2006.829630301
Atomization free energy at 298.15 K (kcal/mol): -1842.581032078