Molecule SMILES: CC1NC=CC(=O)C=C1
Rotational constants A, B, C (GHz): 2.6857, 1.42861, 1.12778
Dipole moment mu (Debye): 5.8709
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.1678
Electronic spatial extent r2 (Bohr^2): 1124.6038
Zero-point vibrational energy (Hartree): 0.149553
Internal energy at 0 K (Hartree): -401.97865
Internal energy at 298.15 K (Hartree): -401.970415
Enthalpy at 298.15 K (Hartree): -401.969471
Free energy at 298.15 K (Hartree): -402.011517
Heat capacity at 298.15 K (cal/mol K): 31.615
Atomization energy at 0 K (kcal/mol): -1819.9951006411
Atomization energy at 298.15 K (kcal/mol): -1830.8259059811
Atomization enthalpy at 298.15 K (kcal/mol): -1840.901817994
Atomization free energy at 298.15 K (kcal/mol): -1697.7419147341