Molecule SMILES: CC1OC=NC1(C)C#C
Rotational constants A, B, C (GHz): 2.30799, 1.51903, 1.29044
Dipole moment mu (Debye): 1.8209
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1082.4569
Zero-point vibrational energy (Hartree): 0.146111
Internal energy at 0 K (Hartree): -401.933167
Internal energy at 298.15 K (Hartree): -401.924212
Enthalpy at 298.15 K (Hartree): -401.923268
Free energy at 298.15 K (Hartree): -401.96667
Heat capacity at 298.15 K (cal/mol K): 33.902
Atomization energy at 0 K (kcal/mol): -1791.454108794
Atomization energy at 298.15 K (kcal/mol): -1801.833107654
Atomization enthalpy at 298.15 K (kcal/mol): -1811.909019667
Atomization free energy at 298.15 K (kcal/mol): -1669.600018611