Molecule SMILES: C1OC1C1=NCCO1
Rotational constants A, B, C (GHz): 5.71811, 1.39895, 1.23118
Dipole moment mu (Debye): 2.3848
Isotropic polarizability alpha (Bohr^3): 62.69
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 973.678
Zero-point vibrational energy (Hartree): 0.119896
Internal energy at 0 K (Hartree): -399.785495
Internal energy at 298.15 K (Hartree): -399.778332
Enthalpy at 298.15 K (Hartree): -399.777388
Free energy at 298.15 K (Hartree): -399.8184
Heat capacity at 298.15 K (cal/mol K): 24.935
Atomization energy at 0 K (kcal/mol): -1466.3034178451
Atomization energy at 298.15 K (kcal/mol): -1475.139999583
Atomization enthalpy at 298.15 K (kcal/mol): -1483.43755109
Atomization free energy at 298.15 K (kcal/mol): -1366.3161337851