Molecule SMILES: CC1COC=NC1C#N
Rotational constants A, B, C (GHz): 2.24102, 1.66547, 1.20738
Dipole moment mu (Debye): 4.2228
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1062.6958
Zero-point vibrational energy (Hartree): 0.137559
Internal energy at 0 K (Hartree): -418.035134
Internal energy at 298.15 K (Hartree): -418.026925
Enthalpy at 298.15 K (Hartree): -418.025981
Free energy at 298.15 K (Hartree): -418.06805
Heat capacity at 298.15 K (cal/mol K): 30.261
Atomization energy at 0 K (kcal/mol): -1706.8351476531
Atomization energy at 298.15 K (kcal/mol): -1716.793087974
Atomization enthalpy at 298.15 K (kcal/mol): -1726.276003982
Atomization free energy at 298.15 K (kcal/mol): -1590.990083654