Molecule SMILES: N=C1OC2CC2(O1)C#C
Rotational constants A, B, C (GHz): 3.67449, 1.32962, 1.11175
Dipole moment mu (Debye): 4.0612
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1061.1026
Zero-point vibrational energy (Hartree): 0.099855
Internal energy at 0 K (Hartree): -436.643252
Internal energy at 298.15 K (Hartree): -436.635828
Enthalpy at 298.15 K (Hartree): -436.634884
Free energy at 298.15 K (Hartree): -436.675221
Heat capacity at 298.15 K (cal/mol K): 28.674
Atomization energy at 0 K (kcal/mol): -1473.5392241241
Atomization energy at 298.15 K (kcal/mol): -1481.324100778
Atomization enthalpy at 298.15 K (kcal/mol): -1489.028028771
Atomization free energy at 298.15 K (kcal/mol): -1377.2084350071