Molecule SMILES: COCC1NC1CC#C
Rotational constants A, B, C (GHz): 5.20323, 0.6289, 0.596
Dipole moment mu (Debye): 1.478
Isotropic polarizability alpha (Bohr^3): 83.33
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1881.3389
Zero-point vibrational energy (Hartree): 0.16847
Internal energy at 0 K (Hartree): -403.07072
Internal energy at 298.15 K (Hartree): -403.060438
Enthalpy at 298.15 K (Hartree): -403.059494
Free energy at 298.15 K (Hartree): -403.107187
Heat capacity at 298.15 K (cal/mol K): 36.274
Atomization energy at 0 K (kcal/mol): -1877.427234357
Atomization energy at 298.15 K (kcal/mol): -1888.750634262
Atomization enthalpy at 298.15 K (kcal/mol): -1900.012538285
Atomization free energy at 298.15 K (kcal/mol): -1744.062119078