Molecule SMILES: CCNc1ccc([nH]1)O
Rotational constants A, B, C (GHz): 4.62381, 0.8031, 0.71847
Dipole moment mu (Debye): 0.2474
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.1701
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1595.9804
Zero-point vibrational energy (Hartree): 0.159612
Internal energy at 0 K (Hartree): -419.231733
Internal energy at 298.15 K (Hartree): -419.22224
Enthalpy at 298.15 K (Hartree): -419.221296
Free energy at 298.15 K (Hartree): -419.266748
Heat capacity at 298.15 K (cal/mol K): 34.94
Atomization energy at 0 K (kcal/mol): -1829.8601696301
Atomization energy at 298.15 K (kcal/mol): -1840.7894938831
Atomization enthalpy at 298.15 K (kcal/mol): -1851.458401901
Atomization free energy at 298.15 K (kcal/mol): -1701.9612852501