Molecule SMILES: OCC1(CN1C=O)C#C
Rotational constants A, B, C (GHz): 2.25422, 1.28721, 1.05757
Dipole moment mu (Debye): 1.938
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1184.3728
Zero-point vibrational energy (Hartree): 0.121332
Internal energy at 0 K (Hartree): -437.831965
Internal energy at 298.15 K (Hartree): -437.822589
Enthalpy at 298.15 K (Hartree): -437.821645
Free energy at 298.15 K (Hartree): -437.866605
Heat capacity at 298.15 K (cal/mol K): 33.417
Atomization energy at 0 K (kcal/mol): -1591.6157101271
Atomization energy at 298.15 K (kcal/mol): -1599.952794701
Atomization enthalpy at 298.15 K (kcal/mol): -1608.842714704
Atomization free energy at 298.15 K (kcal/mol): -1483.590035777