Molecule SMILES: N=C1NC(CC=O)=CO1
Rotational constants A, B, C (GHz): 3.97877, 0.95183, 0.81002
Dipole moment mu (Debye): 3.5024
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.1584
Electronic spatial extent r2 (Bohr^2): 1344.7422
Zero-point vibrational energy (Hartree): 0.111763
Internal energy at 0 K (Hartree): -453.974181
Internal energy at 298.15 K (Hartree): -453.965656
Enthalpy at 298.15 K (Hartree): -453.964712
Free energy at 298.15 K (Hartree): -454.008853
Heat capacity at 298.15 K (cal/mol K): 30.133
Atomization energy at 0 K (kcal/mol): -1532.253358727
Atomization energy at 298.15 K (kcal/mol): -1540.2352732071
Atomization enthalpy at 298.15 K (kcal/mol): -1548.532197205
Atomization free energy at 298.15 K (kcal/mol): -1430.625138632