Molecule SMILES: O=C1OCC1(C#C)C#N
Rotational constants A, B, C (GHz): 1.92616, 1.66738, 1.30195
Dipole moment mu (Debye): 4.4092
Isotropic polarizability alpha (Bohr^3): 65.35
HOMO energy (Hartree): -0.2922
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1011.2179
Zero-point vibrational energy (Hartree): 0.075894
Internal energy at 0 K (Hartree): -435.468599
Internal energy at 298.15 K (Hartree): -435.4605
Enthalpy at 298.15 K (Hartree): -435.459556
Free energy at 298.15 K (Hartree): -435.50167
Heat capacity at 298.15 K (cal/mol K): 28.579
Atomization energy at 0 K (kcal/mol): -1364.2855146611
Atomization energy at 298.15 K (kcal/mol): -1369.869717252
Atomization enthalpy at 298.15 K (kcal/mol): -1376.387653235
Atomization free energy at 298.15 K (kcal/mol): -1282.017202234