Molecule SMILES: CNCc1nc(co1)O
Rotational constants A, B, C (GHz): 5.84379, 0.7971, 0.72957
Dipole moment mu (Debye): 1.4029
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1539.5975
Zero-point vibrational energy (Hartree): 0.136468
Internal energy at 0 K (Hartree): -455.162504
Internal energy at 298.15 K (Hartree): -455.153716
Enthalpy at 298.15 K (Hartree): -455.152772
Free energy at 298.15 K (Hartree): -455.196903
Heat capacity at 298.15 K (cal/mol K): 31.577
Atomization energy at 0 K (kcal/mol): -1650.08511622
Atomization energy at 298.15 K (kcal/mol): -1659.679101321
Atomization enthalpy at 298.15 K (kcal/mol): -1669.1620173291
Atomization free energy at 298.15 K (kcal/mol): -1534.914624396