Molecule SMILES: CCNc1c([nH]nn1)O
Rotational constants A, B, C (GHz): 3.26045, 1.05076, 0.83391
Dipole moment mu (Debye): 3.2647
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1368.1
Zero-point vibrational energy (Hartree): 0.137009
Internal energy at 0 K (Hartree): -451.313641
Internal energy at 298.15 K (Hartree): -451.304857
Enthalpy at 298.15 K (Hartree): -451.303913
Free energy at 298.15 K (Hartree): -451.348059
Heat capacity at 298.15 K (cal/mol K): 31.747
Atomization energy at 0 K (kcal/mol): -1584.0498341141
Atomization energy at 298.15 K (kcal/mol): -1593.6457017421
Atomization enthalpy at 298.15 K (kcal/mol): -1603.12861775
Atomization free energy at 298.15 K (kcal/mol): -1468.531074795