Molecule SMILES: COCC1(NC1C)C#C
Rotational constants A, B, C (GHz): 1.97793, 1.25744, 0.87742
Dipole moment mu (Debye): 1.4432
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.04
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1407.4552
Zero-point vibrational energy (Hartree): 0.167694
Internal energy at 0 K (Hartree): -403.07612
Internal energy at 298.15 K (Hartree): -403.065651
Enthalpy at 298.15 K (Hartree): -403.064707
Free energy at 298.15 K (Hartree): -403.111902
Heat capacity at 298.15 K (cal/mol K): 37.414
Atomization energy at 0 K (kcal/mol): -1880.815782957
Atomization energy at 298.15 K (kcal/mol): -1892.0218386791
Atomization enthalpy at 298.15 K (kcal/mol): -1903.283742702
Atomization free energy at 298.15 K (kcal/mol): -1747.0208240131