Molecule SMILES: CCCC1OC1C(N)=O
Rotational constants A, B, C (GHz): 2.98941, 0.84407, 0.77752
Dipole moment mu (Debye): 2.6699
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1567.6634
Zero-point vibrational energy (Hartree): 0.169581
Internal energy at 0 K (Hartree): -440.308486
Internal energy at 298.15 K (Hartree): -440.29848
Enthalpy at 298.15 K (Hartree): -440.297536
Free energy at 298.15 K (Hartree): -440.344227
Heat capacity at 298.15 K (cal/mol K): 36.089
Atomization energy at 0 K (kcal/mol): -1889.9516864881
Atomization energy at 298.15 K (kcal/mol): -1901.447651368
Atomization enthalpy at 298.15 K (kcal/mol): -1912.709555391
Atomization free energy at 298.15 K (kcal/mol): -1755.874976003