Molecule SMILES: OCC1(CN1)C#C
Rotational constants A, B, C (GHz): 3.00066, 2.85206, 1.72898
Dipole moment mu (Debye): 1.6569
Isotropic polarizability alpha (Bohr^3): 59.82
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 737.6976
Zero-point vibrational energy (Hartree): 0.112226
Internal energy at 0 K (Hartree): -324.503356
Internal energy at 298.15 K (Hartree): -324.495969
Enthalpy at 298.15 K (Hartree): -324.495025
Free energy at 298.15 K (Hartree): -324.534751
Heat capacity at 298.15 K (cal/mol K): 26.955
Atomization energy at 0 K (kcal/mol): -1329.782559805
Atomization energy at 298.15 K (kcal/mol): -1337.590026783
Atomization enthalpy at 298.15 K (kcal/mol): -1345.295209794
Atomization free energy at 298.15 K (kcal/mol): -1238.230879232