Molecule SMILES: CC1(CCOC=N1)C#N
Rotational constants A, B, C (GHz): 2.47773, 1.47858, 1.33932
Dipole moment mu (Debye): 4.0614
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1042.7175
Zero-point vibrational energy (Hartree): 0.137095
Internal energy at 0 K (Hartree): -418.037716
Internal energy at 298.15 K (Hartree): -418.029533
Enthalpy at 298.15 K (Hartree): -418.028589
Free energy at 298.15 K (Hartree): -418.070388
Heat capacity at 298.15 K (cal/mol K): 30.733
Atomization energy at 0 K (kcal/mol): -1708.4553758911
Atomization energy at 298.15 K (kcal/mol): -1718.429631446
Atomization enthalpy at 298.15 K (kcal/mol): -1727.9125474541
Atomization free energy at 298.15 K (kcal/mol): -1592.457199696