Molecule SMILES: CC1(CN=CO1)C#C
Rotational constants A, B, C (GHz): 3.53533, 1.76475, 1.62631
Dipole moment mu (Debye): 1.6262
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 852.4554
Zero-point vibrational energy (Hartree): 0.117986
Internal energy at 0 K (Hartree): -362.643523
Internal energy at 298.15 K (Hartree): -362.635925
Enthalpy at 298.15 K (Hartree): -362.63498
Free energy at 298.15 K (Hartree): -362.675477
Heat capacity at 298.15 K (cal/mol K): 28.222
Atomization energy at 0 K (kcal/mol): -1513.89056286
Atomization energy at 298.15 K (kcal/mol): -1522.454805692
Atomization enthalpy at 298.15 K (kcal/mol): -1530.75172969
Atomization free energy at 298.15 K (kcal/mol): -1413.562541413