Molecule SMILES: CC1OC(=N)C1(C)C#N
Rotational constants A, B, C (GHz): 1.9749, 1.59669, 1.2371
Dipole moment mu (Debye): 4.604
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2833
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1104.2313
Zero-point vibrational energy (Hartree): 0.134752
Internal energy at 0 K (Hartree): -418.027193
Internal energy at 298.15 K (Hartree): -418.018069
Enthalpy at 298.15 K (Hartree): -418.017124
Free energy at 298.15 K (Hartree): -418.061028
Heat capacity at 298.15 K (cal/mol K): 33.095
Atomization energy at 0 K (kcal/mol): -1701.8520986841
Atomization energy at 298.15 K (kcal/mol): -1711.2358682701
Atomization enthalpy at 298.15 K (kcal/mol): -1720.718156769
Atomization free energy at 298.15 K (kcal/mol): -1586.583715456