Molecule SMILES: N=C1OCC2CC12C#C
Rotational constants A, B, C (GHz): 2.65706, 1.64467, 1.19105
Dipole moment mu (Debye): 3.3448
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1037.8338
Zero-point vibrational energy (Hartree): 0.124683
Internal energy at 0 K (Hartree): -400.720436
Internal energy at 298.15 K (Hartree): -400.712687
Enthalpy at 298.15 K (Hartree): -400.711743
Free energy at 298.15 K (Hartree): -400.752566
Heat capacity at 298.15 K (cal/mol K): 30.078
Atomization energy at 0 K (kcal/mol): -1658.306111629
Atomization energy at 298.15 K (kcal/mol): -1667.664780855
Atomization enthalpy at 298.15 K (kcal/mol): -1676.554700858
Atomization free energy at 298.15 K (kcal/mol): -1548.961413361