Molecule SMILES: CC1C(=N)OC1(C)C#N
Rotational constants A, B, C (GHz): 2.42969, 1.33295, 1.15594
Dipole moment mu (Debye): 3.3893
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2847
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1143.0774
Zero-point vibrational energy (Hartree): 0.134425
Internal energy at 0 K (Hartree): -418.027437
Internal energy at 298.15 K (Hartree): -418.018346
Enthalpy at 298.15 K (Hartree): -418.017401
Free energy at 298.15 K (Hartree): -418.061222
Heat capacity at 298.15 K (cal/mol K): 33.224
Atomization energy at 0 K (kcal/mol): -1702.0052108801
Atomization energy at 298.15 K (kcal/mol): -1711.409688263
Atomization enthalpy at 298.15 K (kcal/mol): -1720.891976762
Atomization free energy at 298.15 K (kcal/mol): -1586.705452202