Molecule SMILES: CC1OC1C1NC1C#N
Rotational constants A, B, C (GHz): 3.53892, 0.97912, 0.83217
Dipole moment mu (Debye): 5.3166
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1369.339
Zero-point vibrational energy (Hartree): 0.135036
Internal energy at 0 K (Hartree): -417.96861
Internal energy at 298.15 K (Hartree): -417.959725
Enthalpy at 298.15 K (Hartree): -417.95878
Free energy at 298.15 K (Hartree): -418.003274
Heat capacity at 298.15 K (cal/mol K): 31.821
Atomization energy at 0 K (kcal/mol): -1665.0907389371
Atomization energy at 298.15 K (kcal/mol): -1674.6244831741
Atomization enthalpy at 298.15 K (kcal/mol): -1684.106771673
Atomization free energy at 298.15 K (kcal/mol): -1550.34256067