Molecule SMILES: ON=C1COC(=N)C=C1
Rotational constants A, B, C (GHz): 4.53228, 1.06263, 0.88423
Dipole moment mu (Debye): 2.6575
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0707
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 1235.4138
Zero-point vibrational energy (Hartree): 0.113722
Internal energy at 0 K (Hartree): -453.922667
Internal energy at 298.15 K (Hartree): -453.914948
Enthalpy at 298.15 K (Hartree): -453.914004
Free energy at 298.15 K (Hartree): -453.955103
Heat capacity at 298.15 K (cal/mol K): 29.091
Atomization energy at 0 K (kcal/mol): -1499.927860101
Atomization energy at 298.15 K (kcal/mol): -1508.415546835
Atomization enthalpy at 298.15 K (kcal/mol): -1516.712470833
Atomization free energy at 298.15 K (kcal/mol): -1396.896529882