Molecule SMILES: CC1NC1C1COC1=N
Rotational constants A, B, C (GHz): 2.77547, 1.3359, 1.04265
Dipole moment mu (Debye): 3.3785
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1189.7037
Zero-point vibrational energy (Hartree): 0.159979
Internal energy at 0 K (Hartree): -419.176336
Internal energy at 298.15 K (Hartree): -419.167712
Enthalpy at 298.15 K (Hartree): -419.166768
Free energy at 298.15 K (Hartree): -419.21009
Heat capacity at 298.15 K (cal/mol K): 32.112
Atomization energy at 0 K (kcal/mol): -1795.098053557
Atomization energy at 298.15 K (kcal/mol): -1806.5726831311
Atomization enthalpy at 298.15 K (kcal/mol): -1817.241591149
Atomization free energy at 298.15 K (kcal/mol): -1666.407880328