Molecule SMILES: CC1=NC2CC2(O1)C#C
Rotational constants A, B, C (GHz): 3.54346, 1.29656, 1.07639
Dipole moment mu (Debye): 0.7796
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1130.22
Zero-point vibrational energy (Hartree): 0.12295
Internal energy at 0 K (Hartree): -400.720989
Internal energy at 298.15 K (Hartree): -400.712881
Enthalpy at 298.15 K (Hartree): -400.711937
Free energy at 298.15 K (Hartree): -400.753482
Heat capacity at 298.15 K (cal/mol K): 31.022
Atomization energy at 0 K (kcal/mol): -1658.653124106
Atomization energy at 298.15 K (kcal/mol): -1667.786517601
Atomization enthalpy at 298.15 K (kcal/mol): -1676.676437604
Atomization free energy at 298.15 K (kcal/mol): -1549.5362116051