Molecule SMILES: CN=C1N(CCO1)C=O
Rotational constants A, B, C (GHz): 1.99312, 1.78039, 0.96729
Dipole moment mu (Debye): 5.4099
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1192.7861
Zero-point vibrational energy (Hartree): 0.136042
Internal energy at 0 K (Hartree): -455.175814
Internal energy at 298.15 K (Hartree): -455.166913
Enthalpy at 298.15 K (Hartree): -455.165969
Free energy at 298.15 K (Hartree): -455.210345
Heat capacity at 298.15 K (cal/mol K): 30.694
Atomization energy at 0 K (kcal/mol): -1658.4372610101
Atomization energy at 298.15 K (kcal/mol): -1667.960337594
Atomization enthalpy at 298.15 K (kcal/mol): -1677.443253602
Atomization free energy at 298.15 K (kcal/mol): -1543.349600374