Molecule SMILES: CCCC1NC1C(N)=O
Rotational constants A, B, C (GHz): 3.24914, 0.81687, 0.72673
Dipole moment mu (Debye): 4.5512
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1644.0799
Zero-point vibrational energy (Hartree): 0.181751
Internal energy at 0 K (Hartree): -420.420958
Internal energy at 298.15 K (Hartree): -420.410448
Enthalpy at 298.15 K (Hartree): -420.409504
Free energy at 298.15 K (Hartree): -420.457603
Heat capacity at 298.15 K (cal/mol K): 37.253
Atomization energy at 0 K (kcal/mol): -1948.257940241
Atomization energy at 298.15 K (kcal/mol): -1960.326193329
Atomization enthalpy at 298.15 K (kcal/mol): -1972.1810933571
Atomization free energy at 298.15 K (kcal/mol): -1808.0109337591