Molecule SMILES: N=COC1(COC1)C#C
Rotational constants A, B, C (GHz): 2.29155, 1.3458, 0.98853
Dipole moment mu (Debye): 3.3661
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1204.2943
Zero-point vibrational energy (Hartree): 0.121581
Internal energy at 0 K (Hartree): -437.811218
Internal energy at 298.15 K (Hartree): -437.802109
Enthalpy at 298.15 K (Hartree): -437.801165
Free energy at 298.15 K (Hartree): -437.846277
Heat capacity at 298.15 K (cal/mol K): 31.948
Atomization energy at 0 K (kcal/mol): -1578.596780904
Atomization energy at 298.15 K (kcal/mol): -1587.101410381
Atomization enthalpy at 298.15 K (kcal/mol): -1595.991330384
Atomization free energy at 298.15 K (kcal/mol): -1470.834032825