Molecule SMILES: CCn1cnc(=O)cn1
Rotational constants A, B, C (GHz): 4.64596, 1.05903, 0.92634
Dipole moment mu (Debye): 6.3983
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 1250.1158
Zero-point vibrational energy (Hartree): 0.125647
Internal energy at 0 K (Hartree): -434.095005
Internal energy at 298.15 K (Hartree): -434.086993
Enthalpy at 298.15 K (Hartree): -434.086049
Free energy at 298.15 K (Hartree): -434.128505
Heat capacity at 298.15 K (cal/mol K): 28.972
Atomization energy at 0 K (kcal/mol): -1595.800567648
Atomization energy at 298.15 K (kcal/mol): -1604.992946989
Atomization enthalpy at 298.15 K (kcal/mol): -1613.882866992
Atomization free energy at 298.15 K (kcal/mol): -1486.699342872