Molecule SMILES: CC1OC=NC1C
Rotational constants A, B, C (GHz): 3.45709, 3.24995, 1.91266
Dipole moment mu (Debye): 1.7673
Isotropic polarizability alpha (Bohr^3): 60.21
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 698.9116
Zero-point vibrational energy (Hartree): 0.13761
Internal energy at 0 K (Hartree): -325.800532
Internal energy at 298.15 K (Hartree): -325.793567
Enthalpy at 298.15 K (Hartree): -325.792623
Free energy at 298.15 K (Hartree): -325.831866
Heat capacity at 298.15 K (cal/mol K): 25.468
Atomization energy at 0 K (kcal/mol): -1515.920554475
Atomization energy at 298.15 K (kcal/mol): -1525.769935739
Atomization enthalpy at 298.15 K (kcal/mol): -1534.66111076
Atomization free energy at 298.15 K (kcal/mol): -1410.959634081