Molecule SMILES: CCCC(=N)OC(C)=O
Rotational constants A, B, C (GHz): 4.42014, 0.70379, 0.61631
Dipole moment mu (Debye): 3.199
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1837.1095
Zero-point vibrational energy (Hartree): 0.167741
Internal energy at 0 K (Hartree): -440.340724
Internal energy at 298.15 K (Hartree): -440.330008
Enthalpy at 298.15 K (Hartree): -440.329064
Free energy at 298.15 K (Hartree): -440.378125
Heat capacity at 298.15 K (cal/mol K): 36.723
Atomization energy at 0 K (kcal/mol): -1910.1813216301
Atomization energy at 298.15 K (kcal/mol): -1921.2317551201
Atomization enthalpy at 298.15 K (kcal/mol): -1932.4936591431
Atomization free energy at 298.15 K (kcal/mol): -1777.1462760851