Molecule SMILES: N=C1C=CCCN1C=O
Rotational constants A, B, C (GHz): 2.7938, 1.50652, 1.06216
Dipole moment mu (Debye): 5.8344
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1113.7769
Zero-point vibrational energy (Hartree): 0.137993
Internal energy at 0 K (Hartree): -418.04606
Internal energy at 298.15 K (Hartree): -418.038224
Enthalpy at 298.15 K (Hartree): -418.037279
Free energy at 298.15 K (Hartree): -418.078788
Heat capacity at 298.15 K (cal/mol K): 29.49
Atomization energy at 0 K (kcal/mol): -1713.6913109871
Atomization energy at 298.15 K (kcal/mol): -1723.8833121651
Atomization enthalpy at 298.15 K (kcal/mol): -1733.365600664
Atomization free energy at 298.15 K (kcal/mol): -1597.728275296