Molecule SMILES: CCCC(=N)NC=O
Rotational constants A, B, C (GHz): 7.06993, 0.86195, 0.77931
Dipole moment mu (Debye): 4.4721
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1446.0517
Zero-point vibrational energy (Hartree): 0.153432
Internal energy at 0 K (Hartree): -381.163789
Internal energy at 298.15 K (Hartree): -381.154674
Enthalpy at 298.15 K (Hartree): -381.153729
Free energy at 298.15 K (Hartree): -381.198356
Heat capacity at 298.15 K (cal/mol K): 31.732
Atomization energy at 0 K (kcal/mol): -1691.072749082
Atomization energy at 298.15 K (kcal/mol): -1701.350091484
Atomization enthalpy at 298.15 K (kcal/mol): -1711.426003497
Atomization free energy at 298.15 K (kcal/mol): -1572.019859075