Molecule SMILES: CC1CC(C#N)N1C=O
Rotational constants A, B, C (GHz): 1.82981, 1.59149, 1.02635
Dipole moment mu (Debye): 6.2031
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1198.6166
Zero-point vibrational energy (Hartree): 0.135451
Internal energy at 0 K (Hartree): -418.032275
Internal energy at 298.15 K (Hartree): -418.023286
Enthalpy at 298.15 K (Hartree): -418.022342
Free energy at 298.15 K (Hartree): -418.066922
Heat capacity at 298.15 K (cal/mol K): 31.652
Atomization energy at 0 K (kcal/mol): -1705.0410994221
Atomization energy at 298.15 K (kcal/mol): -1714.509582723
Atomization enthalpy at 298.15 K (kcal/mol): -1723.992498731
Atomization free energy at 298.15 K (kcal/mol): -1590.282253502