Molecule SMILES: CC1OC=NC1(C)C#N
Rotational constants A, B, C (GHz): 2.30595, 1.52904, 1.30185
Dipole moment mu (Debye): 4.2754
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1057.4935
Zero-point vibrational energy (Hartree): 0.135772
Internal energy at 0 K (Hartree): -418.040085
Internal energy at 298.15 K (Hartree): -418.031442
Enthalpy at 298.15 K (Hartree): -418.030498
Free energy at 298.15 K (Hartree): -418.073605
Heat capacity at 298.15 K (cal/mol K): 31.847
Atomization energy at 0 K (kcal/mol): -1709.941944712
Atomization energy at 298.15 K (kcal/mol): -1719.6275461271
Atomization enthalpy at 298.15 K (kcal/mol): -1729.110462135
Atomization free energy at 298.15 K (kcal/mol): -1594.475896149