Molecule SMILES: CNc1cc(ccn1)O
Rotational constants A, B, C (GHz): 2.92449, 1.28565, 0.8993
Dipole moment mu (Debye): 3.0045
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1255.3669
Zero-point vibrational energy (Hartree): 0.137816
Internal energy at 0 K (Hartree): -418.074481
Internal energy at 298.15 K (Hartree): -418.066177
Enthalpy at 298.15 K (Hartree): -418.065233
Free energy at 298.15 K (Hartree): -418.10743
Heat capacity at 298.15 K (cal/mol K): 31.384
Atomization energy at 0 K (kcal/mol): -1731.525744276
Atomization energy at 298.15 K (kcal/mol): -1741.424071242
Atomization enthalpy at 298.15 K (kcal/mol): -1750.90698725
Atomization free energy at 298.15 K (kcal/mol): -1615.701388074