Molecule SMILES: Cn1cncnc1=O
Rotational constants A, B, C (GHz): 3.59145, 2.44383, 1.46753
Dipole moment mu (Debye): 4.3772
Isotropic polarizability alpha (Bohr^3): 61.44
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 788.3709
Zero-point vibrational energy (Hartree): 0.098047
Internal energy at 0 K (Hartree): -394.84548
Internal energy at 298.15 K (Hartree): -394.838905
Enthalpy at 298.15 K (Hartree): -394.837961
Free energy at 298.15 K (Hartree): -394.876397
Heat capacity at 298.15 K (cal/mol K): 23.626
Atomization energy at 0 K (kcal/mol): -1343.412055285
Atomization energy at 298.15 K (kcal/mol): -1350.839879318
Atomization enthalpy at 298.15 K (kcal/mol): -1357.951438815
Atomization free energy at 298.15 K (kcal/mol): -1255.188054939