Molecule SMILES: CN=C1OCC1(C)C#C
Rotational constants A, B, C (GHz): 2.45587, 1.22666, 1.10283
Dipole moment mu (Debye): 1.7642
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1229.188
Zero-point vibrational energy (Hartree): 0.144849
Internal energy at 0 K (Hartree): -401.909014
Internal energy at 298.15 K (Hartree): -401.899194
Enthalpy at 298.15 K (Hartree): -401.89825
Free energy at 298.15 K (Hartree): -401.943941
Heat capacity at 298.15 K (cal/mol K): 34.959
Atomization energy at 0 K (kcal/mol): -1776.297883917
Atomization energy at 298.15 K (kcal/mol): -1786.134087492
Atomization enthalpy at 298.15 K (kcal/mol): -1796.209999505
Atomization free energy at 298.15 K (kcal/mol): -1655.33736655