Molecule SMILES: CC1C(OC1=N)C#C
Rotational constants A, B, C (GHz): 3.57572, 1.55258, 1.20698
Dipole moment mu (Debye): 2.3874
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 994.5171
Zero-point vibrational energy (Hartree): 0.117364
Internal energy at 0 K (Hartree): -362.628765
Internal energy at 298.15 K (Hartree): -362.620811
Enthalpy at 298.15 K (Hartree): -362.619867
Free energy at 298.15 K (Hartree): -362.661197
Heat capacity at 298.15 K (cal/mol K): 29.059
Atomization energy at 0 K (kcal/mol): -1504.629785038
Atomization energy at 298.15 K (kcal/mol): -1512.970634666
Atomization enthalpy at 298.15 K (kcal/mol): -1521.268186173
Atomization free energy at 298.15 K (kcal/mol): -1404.601712893