Molecule SMILES: CC1C(=N)OC1(C)C#C
Rotational constants A, B, C (GHz): 2.42955, 1.3222, 1.15086
Dipole moment mu (Debye): 2.6182
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1168.9688
Zero-point vibrational energy (Hartree): 0.144823
Internal energy at 0 K (Hartree): -401.923162
Internal energy at 298.15 K (Hartree): -401.913726
Enthalpy at 298.15 K (Hartree): -401.912782
Free energy at 298.15 K (Hartree): -401.957134
Heat capacity at 298.15 K (cal/mol K): 35.226
Atomization energy at 0 K (kcal/mol): -1785.175881249
Atomization energy at 298.15 K (kcal/mol): -1795.25304828
Atomization enthalpy at 298.15 K (kcal/mol): -1805.328960293
Atomization free energy at 298.15 K (kcal/mol): -1663.616092787