Molecule SMILES: CCCC(=NO)C(C)O
Rotational constants A, B, C (GHz): 2.13514, 0.9919, 0.75557
Dipole moment mu (Debye): 1.4322
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1605.7355
Zero-point vibrational energy (Hartree): 0.190611
Internal energy at 0 K (Hartree): -441.451323
Internal energy at 298.15 K (Hartree): -441.440079
Enthalpy at 298.15 K (Hartree): -441.439135
Free energy at 298.15 K (Hartree): -441.487868
Heat capacity at 298.15 K (cal/mol K): 40.546
Atomization energy at 0 K (kcal/mol): -1979.240569607
Atomization energy at 298.15 K (kcal/mol): -1991.7367838331
Atomization enthalpy at 298.15 K (kcal/mol): -2004.1846798661
Atomization free energy at 298.15 K (kcal/mol): -1832.297414586