Molecule SMILES: N=C1NC=CCCC1=O
Rotational constants A, B, C (GHz): 2.38436, 1.72287, 1.11776
Dipole moment mu (Debye): 4.8373
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.1741
Electronic spatial extent r2 (Bohr^2): 1082.0494
Zero-point vibrational energy (Hartree): 0.137969
Internal energy at 0 K (Hartree): -418.031845
Internal energy at 298.15 K (Hartree): -418.02382
Enthalpy at 298.15 K (Hartree): -418.022876
Free energy at 298.15 K (Hartree): -418.064724
Heat capacity at 298.15 K (cal/mol K): 30.409
Atomization energy at 0 K (kcal/mol): -1704.771270552
Atomization energy at 298.15 K (kcal/mol): -1714.844672529
Atomization enthalpy at 298.15 K (kcal/mol): -1724.327588537
Atomization free energy at 298.15 K (kcal/mol): -1588.90298872