Molecule SMILES: OC1CC1NC(=N)C#N
Rotational constants A, B, C (GHz): 3.35569, 0.9386, 0.77535
Dipole moment mu (Debye): 4.446
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1412.2862
Zero-point vibrational energy (Hartree): 0.123637
Internal energy at 0 K (Hartree): -434.053783
Internal energy at 298.15 K (Hartree): -434.044569
Enthalpy at 298.15 K (Hartree): -434.043625
Free energy at 298.15 K (Hartree): -434.088818
Heat capacity at 298.15 K (cal/mol K): 32.965
Atomization energy at 0 K (kcal/mol): -1569.9333916501
Atomization energy at 298.15 K (kcal/mol): -1578.371505173
Atomization enthalpy at 298.15 K (kcal/mol): -1587.261425176
Atomization free energy at 298.15 K (kcal/mol): -1461.795393189