Molecule SMILES: CCn1cnc(n1)C=O
Rotational constants A, B, C (GHz): 4.75933, 0.93779, 0.82696
Dipole moment mu (Debye): 6.3852
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1369.0201
Zero-point vibrational energy (Hartree): 0.125192
Internal energy at 0 K (Hartree): -434.105194
Internal energy at 298.15 K (Hartree): -434.096871
Enthalpy at 298.15 K (Hartree): -434.095927
Free energy at 298.15 K (Hartree): -434.139117
Heat capacity at 298.15 K (cal/mol K): 29.13
Atomization energy at 0 K (kcal/mol): -1602.194256849
Atomization energy at 298.15 K (kcal/mol): -1611.1914808911
Atomization enthalpy at 298.15 K (kcal/mol): -1620.081400894
Atomization free energy at 298.15 K (kcal/mol): -1493.35846838