Molecule SMILES: CC1COC(=N1)C#N
Rotational constants A, B, C (GHz): 5.28664, 1.37848, 1.167
Dipole moment mu (Debye): 5.022
Isotropic polarizability alpha (Bohr^3): 65.28
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): -0.0562
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 993.438
Zero-point vibrational energy (Hartree): 0.107936
Internal energy at 0 K (Hartree): -378.74634
Internal energy at 298.15 K (Hartree): -378.738953
Enthalpy at 298.15 K (Hartree): -378.738009
Free energy at 298.15 K (Hartree): -378.778637
Heat capacity at 298.15 K (cal/mol K): 25.985
Atomization energy at 0 K (kcal/mol): -1429.804984369
Atomization energy at 298.15 K (kcal/mol): -1437.612451347
Atomization enthalpy at 298.15 K (kcal/mol): -1445.317006849
Atomization free energy at 298.15 K (kcal/mol): -1336.069572476