Molecule SMILES: CCNc1c[nH]nc1O
Rotational constants A, B, C (GHz): 3.34101, 1.01116, 0.78651
Dipole moment mu (Debye): 1.8389
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.1794
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1434.2967
Zero-point vibrational energy (Hartree): 0.148439
Internal energy at 0 K (Hartree): -435.278553
Internal energy at 298.15 K (Hartree): -435.269212
Enthalpy at 298.15 K (Hartree): -435.268267
Free energy at 298.15 K (Hartree): -435.313134
Heat capacity at 298.15 K (cal/mol K): 33.858
Atomization energy at 0 K (kcal/mol): -1710.635969666
Atomization energy at 298.15 K (kcal/mol): -1720.771495034
Atomization enthalpy at 298.15 K (kcal/mol): -1730.846779538
Atomization free energy at 298.15 K (kcal/mol): -1588.842120347