Molecule SMILES: CNC(C)C1=NC=CO1
Rotational constants A, B, C (GHz): 3.60963, 1.02794, 0.91757
Dipole moment mu (Debye): 0.6502
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1343.9199
Zero-point vibrational energy (Hartree): 0.159865
Internal energy at 0 K (Hartree): -419.229155
Internal energy at 298.15 K (Hartree): -419.220067
Enthalpy at 298.15 K (Hartree): -419.219123
Free energy at 298.15 K (Hartree): -419.264192
Heat capacity at 298.15 K (cal/mol K): 32.72
Atomization energy at 0 K (kcal/mol): -1828.242451428
Atomization energy at 298.15 K (kcal/mol): -1839.425916826
Atomization enthalpy at 298.15 K (kcal/mol): -1850.094824844
Atomization free energy at 298.15 K (kcal/mol): -1700.357372246