Molecule SMILES: CCNc1cc(c[nH]1)O
Rotational constants A, B, C (GHz): 4.61234, 0.80922, 0.69587
Dipole moment mu (Debye): 2.6664
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.1626
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1609.9194
Zero-point vibrational energy (Hartree): 0.159254
Internal energy at 0 K (Hartree): -419.229169
Internal energy at 298.15 K (Hartree): -419.219453
Enthalpy at 298.15 K (Hartree): -419.218509
Free energy at 298.15 K (Hartree): -419.264098
Heat capacity at 298.15 K (cal/mol K): 35.537
Atomization energy at 0 K (kcal/mol): -1828.2512365541
Atomization energy at 298.15 K (kcal/mol): -1839.0406263
Atomization enthalpy at 298.15 K (kcal/mol): -1849.709534318
Atomization free energy at 298.15 K (kcal/mol): -1700.2983864