Molecule SMILES: OCC#CC1(CO1)C#N
Rotational constants A, B, C (GHz): 3.1323, 0.78157, 0.6803
Dipole moment mu (Debye): 2.8609
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.283
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1599.1628
Zero-point vibrational energy (Hartree): 0.098459
Internal energy at 0 K (Hartree): -436.622252
Internal energy at 298.15 K (Hartree): -436.612995
Enthalpy at 298.15 K (Hartree): -436.61205
Free energy at 298.15 K (Hartree): -436.658178
Heat capacity at 298.15 K (cal/mol K): 31.561
Atomization energy at 0 K (kcal/mol): -1460.3615351241
Atomization energy at 298.15 K (kcal/mol): -1466.9961877811
Atomization enthalpy at 298.15 K (kcal/mol): -1474.699488265
Atomization free energy at 298.15 K (kcal/mol): -1366.5137991201