Molecule SMILES: N=COC1(CC1)C#C
Rotational constants A, B, C (GHz): 3.00473, 1.65953, 1.20807
Dipole moment mu (Debye): 3.2869
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 998.6865
Zero-point vibrational energy (Hartree): 0.116412
Internal energy at 0 K (Hartree): -362.604036
Internal energy at 298.15 K (Hartree): -362.595819
Enthalpy at 298.15 K (Hartree): -362.594875
Free energy at 298.15 K (Hartree): -362.637056
Heat capacity at 298.15 K (cal/mol K): 29.779
Atomization energy at 0 K (kcal/mol): -1489.112114977
Atomization energy at 298.15 K (kcal/mol): -1497.287929738
Atomization enthalpy at 298.15 K (kcal/mol): -1505.585481245
Atomization free energy at 298.15 K (kcal/mol): -1389.453018124