Molecule SMILES: CCNc1c(cco1)O
Rotational constants A, B, C (GHz): 3.14014, 1.05839, 0.81926
Dipole moment mu (Debye): 0.859
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.1758
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1405.2934
Zero-point vibrational energy (Hartree): 0.147137
Internal energy at 0 K (Hartree): -439.098236
Internal energy at 298.15 K (Hartree): -439.088924
Enthalpy at 298.15 K (Hartree): -439.08798
Free energy at 298.15 K (Hartree): -439.133276
Heat capacity at 298.15 K (cal/mol K): 33.592
Atomization energy at 0 K (kcal/mol): -1758.360539152
Atomization energy at 298.15 K (kcal/mol): -1768.5148897901
Atomization enthalpy at 298.15 K (kcal/mol): -1778.590801803
Atomization free energy at 298.15 K (kcal/mol): -1637.21490663