Molecule SMILES: CC1(C)OC=NC1C#N
Rotational constants A, B, C (GHz): 2.36888, 1.61183, 1.23911
Dipole moment mu (Debye): 4.3758
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1053.1934
Zero-point vibrational energy (Hartree): 0.135564
Internal energy at 0 K (Hartree): -418.042992
Internal energy at 298.15 K (Hartree): -418.034385
Enthalpy at 298.15 K (Hartree): -418.033441
Free energy at 298.15 K (Hartree): -418.076682
Heat capacity at 298.15 K (cal/mol K): 31.782
Atomization energy at 0 K (kcal/mol): -1711.7661133751
Atomization energy at 298.15 K (kcal/mol): -1721.474305114
Atomization enthalpy at 298.15 K (kcal/mol): -1730.957221122
Atomization free energy at 298.15 K (kcal/mol): -1596.406741342