Molecule SMILES: CC1OC1C(N)C#N
Rotational constants A, B, C (GHz): 2.7937, 1.8523, 1.27023
Dipole moment mu (Debye): 4.5009
Isotropic polarizability alpha (Bohr^3): 65.02
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 966.8279
Zero-point vibrational energy (Hartree): 0.129668
Internal energy at 0 K (Hartree): -379.899487
Internal energy at 298.15 K (Hartree): -379.890839
Enthalpy at 298.15 K (Hartree): -379.889895
Free energy at 298.15 K (Hartree): -379.93331
Heat capacity at 298.15 K (cal/mol K): 30.489
Atomization energy at 0 K (kcal/mol): -1525.5634852781
Atomization energy at 298.15 K (kcal/mol): -1534.356768895
Atomization enthalpy at 298.15 K (kcal/mol): -1543.247316407
Atomization free energy at 298.15 K (kcal/mol): -1419.414690347