Molecule SMILES: CN=C1OC2(CC12)C#C
Rotational constants A, B, C (GHz): 3.91292, 1.07624, 0.93341
Dipole moment mu (Debye): 1.9243
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1265.2554
Zero-point vibrational energy (Hartree): 0.121974
Internal energy at 0 K (Hartree): -400.678905
Internal energy at 298.15 K (Hartree): -400.670279
Enthalpy at 298.15 K (Hartree): -400.669335
Free energy at 298.15 K (Hartree): -400.712486
Heat capacity at 298.15 K (cal/mol K): 31.812
Atomization energy at 0 K (kcal/mol): -1632.24503535
Atomization energy at 298.15 K (kcal/mol): -1641.053379183
Atomization enthalpy at 298.15 K (kcal/mol): -1649.943299186
Atomization free energy at 298.15 K (kcal/mol): -1523.810852641