Molecule SMILES: CCn1cncnc1=O
Rotational constants A, B, C (GHz): 2.96789, 1.53415, 1.09672
Dipole moment mu (Debye): 4.3601
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0633
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1082.6523
Zero-point vibrational energy (Hartree): 0.126604
Internal energy at 0 K (Hartree): -434.137031
Internal energy at 298.15 K (Hartree): -434.12926
Enthalpy at 298.15 K (Hartree): -434.128316
Free energy at 298.15 K (Hartree): -434.169754
Heat capacity at 298.15 K (cal/mol K): 28.451
Atomization energy at 0 K (kcal/mol): -1622.172260882
Atomization energy at 298.15 K (kcal/mol): -1631.515869892
Atomization enthalpy at 298.15 K (kcal/mol): -1640.405789895
Atomization free energy at 298.15 K (kcal/mol): -1512.583461613