Molecule SMILES: CC1(CC1OC=N)C#C
Rotational constants A, B, C (GHz): 3.16586, 0.92798, 0.90165
Dipole moment mu (Debye): 2.4769
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1378.8795
Zero-point vibrational energy (Hartree): 0.144517
Internal energy at 0 K (Hartree): -401.897152
Internal energy at 298.15 K (Hartree): -401.887392
Enthalpy at 298.15 K (Hartree): -401.886448
Free energy at 298.15 K (Hartree): -401.932217
Heat capacity at 298.15 K (cal/mol K): 35.34
Atomization energy at 0 K (kcal/mol): -1768.8543721591
Atomization energy at 298.15 K (kcal/mol): -1778.728226274
Atomization enthalpy at 298.15 K (kcal/mol): -1788.804138287
Atomization free energy at 298.15 K (kcal/mol): -1647.980451034