Molecule SMILES: Cc1ccncc1NC
Rotational constants A, B, C (GHz): 2.45576, 1.54524, 0.96124
Dipole moment mu (Debye): 3.6381
Isotropic polarizability alpha (Bohr^3): 87.82
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1227.9963
Zero-point vibrational energy (Hartree): 0.161256
Internal energy at 0 K (Hartree): -382.131619
Internal energy at 298.15 K (Hartree): -382.123012
Enthalpy at 298.15 K (Hartree): -382.122068
Free energy at 298.15 K (Hartree): -382.164598
Heat capacity at 298.15 K (cal/mol K): 32.643
Atomization energy at 0 K (kcal/mol): -1903.713586367
Atomization energy at 298.15 K (kcal/mol): -1915.199511103
Atomization enthalpy at 298.15 K (kcal/mol): -1925.868419121
Atomization free energy at 298.15 K (kcal/mol): -1774.793117335