Molecule SMILES: CNc1coc(=O)cn1
Rotational constants A, B, C (GHz): 4.97347, 1.04789, 0.88029
Dipole moment mu (Debye): 4.5426
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): -0.0787
HOMO-LUMO gap (Hartree): 0.1302
Electronic spatial extent r2 (Bohr^2): 1258.5001
Zero-point vibrational energy (Hartree): 0.113005
Internal energy at 0 K (Hartree): -453.976199
Internal energy at 298.15 K (Hartree): -453.968107
Enthalpy at 298.15 K (Hartree): -453.967163
Free energy at 298.15 K (Hartree): -454.009505
Heat capacity at 298.15 K (cal/mol K): 29.3
Atomization energy at 0 K (kcal/mol): -1533.5196718891
Atomization energy at 298.15 K (kcal/mol): -1541.773297766
Atomization enthalpy at 298.15 K (kcal/mol): -1550.0702217641
Atomization free energy at 298.15 K (kcal/mol): -1431.0342745