Molecule SMILES: N=C1CCCCN1C=O
Rotational constants A, B, C (GHz): 2.87021, 1.39588, 0.98912
Dipole moment mu (Debye): 5.0675
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1190.9786
Zero-point vibrational energy (Hartree): 0.16213
Internal energy at 0 K (Hartree): -419.256343
Internal energy at 298.15 K (Hartree): -419.248228
Enthalpy at 298.15 K (Hartree): -419.247284
Free energy at 298.15 K (Hartree): -419.289274
Heat capacity at 298.15 K (cal/mol K): 30.893
Atomization energy at 0 K (kcal/mol): -1845.3031661201
Atomization energy at 298.15 K (kcal/mol): -1857.097197775
Atomization enthalpy at 298.15 K (kcal/mol): -1867.766105793
Atomization free energy at 298.15 K (kcal/mol): -1716.096552984