Molecule SMILES: N=CN1C=CCOC1=O
Rotational constants A, B, C (GHz): 3.13063, 1.5189, 1.05678
Dipole moment mu (Debye): 5.7134
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1077.079
Zero-point vibrational energy (Hartree): 0.113564
Internal energy at 0 K (Hartree): -453.978641
Internal energy at 298.15 K (Hartree): -453.970779
Enthalpy at 298.15 K (Hartree): -453.969835
Free energy at 298.15 K (Hartree): -454.011811
Heat capacity at 298.15 K (cal/mol K): 28.375
Atomization energy at 0 K (kcal/mol): -1535.052048867
Atomization energy at 298.15 K (kcal/mol): -1543.450001814
Atomization enthalpy at 298.15 K (kcal/mol): -1551.746925812
Atomization free energy at 298.15 K (kcal/mol): -1432.481310254