Molecule SMILES: CCN1C(=N)OC=C1C
Rotational constants A, B, C (GHz): 1.98082, 1.85788, 1.04076
Dipole moment mu (Debye): 3.4571
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.1835
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1176.9423
Zero-point vibrational energy (Hartree): 0.159182
Internal energy at 0 K (Hartree): -419.243317
Internal energy at 298.15 K (Hartree): -419.23413
Enthalpy at 298.15 K (Hartree): -419.233186
Free energy at 298.15 K (Hartree): -419.277513
Heat capacity at 298.15 K (cal/mol K): 33.923
Atomization energy at 0 K (kcal/mol): -1837.129233886
Atomization energy at 298.15 K (kcal/mol): -1848.250575893
Atomization enthalpy at 298.15 K (kcal/mol): -1858.919483911
Atomization free energy at 298.15 K (kcal/mol): -1708.716419635