Molecule SMILES: N=C1N(CC11CO1)C=O
Rotational constants A, B, C (GHz): 3.94663, 1.15787, 0.95837
Dipole moment mu (Debye): 4.4101
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1174.3968
Zero-point vibrational energy (Hartree): 0.112074
Internal energy at 0 K (Hartree): -453.931029
Internal energy at 298.15 K (Hartree): -453.922985
Enthalpy at 298.15 K (Hartree): -453.922041
Free energy at 298.15 K (Hartree): -453.964115
Heat capacity at 298.15 K (cal/mol K): 28.865
Atomization energy at 0 K (kcal/mol): -1505.175090359
Atomization energy at 298.15 K (kcal/mol): -1513.458836668
Atomization enthalpy at 298.15 K (kcal/mol): -1521.755760666
Atomization free energy at 298.15 K (kcal/mol): -1402.55164099