Molecule SMILES: COCC1(CN1)C#CC
Rotational constants A, B, C (GHz): 3.15314, 0.80067, 0.67785
Dipole moment mu (Debye): 2.4958
Isotropic polarizability alpha (Bohr^3): 86.55
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0482
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1721.2267
Zero-point vibrational energy (Hartree): 0.16869
Internal energy at 0 K (Hartree): -403.085002
Internal energy at 298.15 K (Hartree): -403.074343
Enthalpy at 298.15 K (Hartree): -403.073399
Free energy at 298.15 K (Hartree): -403.122671
Heat capacity at 298.15 K (cal/mol K): 36.542
Atomization energy at 0 K (kcal/mol): -1886.389317895
Atomization energy at 298.15 K (kcal/mol): -1897.4761469071
Atomization enthalpy at 298.15 K (kcal/mol): -1908.73805093
Atomization free energy at 298.15 K (kcal/mol): -1753.778468434