Molecule SMILES: CCn1ncc(=O)cn1
Rotational constants A, B, C (GHz): 4.59459, 1.06097, 0.93599
Dipole moment mu (Debye): 4.3446
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.1788
Electronic spatial extent r2 (Bohr^2): 1246.6109
Zero-point vibrational energy (Hartree): 0.125237
Internal energy at 0 K (Hartree): -434.067616
Internal energy at 298.15 K (Hartree): -434.059598
Enthalpy at 298.15 K (Hartree): -434.058653
Free energy at 298.15 K (Hartree): -434.101144
Heat capacity at 298.15 K (cal/mol K): 29.166
Atomization energy at 0 K (kcal/mol): -1578.613723647
Atomization energy at 298.15 K (kcal/mol): -1587.802337934
Atomization enthalpy at 298.15 K (kcal/mol): -1596.691630428
Atomization free energy at 298.15 K (kcal/mol): -1469.530069123