Molecule SMILES: CNCc1ncco1
Rotational constants A, B, C (GHz): 6.89513, 1.14586, 1.02838
Dipole moment mu (Debye): 2.0173
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1140.7267
Zero-point vibrational energy (Hartree): 0.132041
Internal energy at 0 K (Hartree): -379.938469
Internal energy at 298.15 K (Hartree): -379.930857
Enthalpy at 298.15 K (Hartree): -379.929913
Free energy at 298.15 K (Hartree): -379.971262
Heat capacity at 298.15 K (cal/mol K): 26.923
Atomization energy at 0 K (kcal/mol): -1550.025041116
Atomization energy at 298.15 K (kcal/mol): -1559.468424057
Atomization enthalpy at 298.15 K (kcal/mol): -1568.358971569
Atomization free energy at 298.15 K (kcal/mol): -1443.229911915