Molecule SMILES: CN1C2COC2C1C#C
Rotational constants A, B, C (GHz): 2.21231, 1.70742, 1.12751
Dipole moment mu (Debye): 2.289
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1115.411
Zero-point vibrational energy (Hartree): 0.146158
Internal energy at 0 K (Hartree): -401.852463
Internal energy at 298.15 K (Hartree): -401.843971
Enthalpy at 298.15 K (Hartree): -401.843027
Free energy at 298.15 K (Hartree): -401.885634
Heat capacity at 298.15 K (cal/mol K): 31.952
Atomization energy at 0 K (kcal/mol): -1740.811622458
Atomization energy at 298.15 K (kcal/mol): -1751.481157985
Atomization enthalpy at 298.15 K (kcal/mol): -1761.557069998
Atomization free energy at 298.15 K (kcal/mol): -1618.749199287