Molecule SMILES: C#CC1C2CN=COC12
Rotational constants A, B, C (GHz): 2.46038, 1.65213, 1.56979
Dipole moment mu (Debye): 2.0086
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 947.8341
Zero-point vibrational energy (Hartree): 0.125171
Internal energy at 0 K (Hartree): -400.706155
Internal energy at 298.15 K (Hartree): -400.698574
Enthalpy at 298.15 K (Hartree): -400.69763
Free energy at 298.15 K (Hartree): -400.738383
Heat capacity at 298.15 K (cal/mol K): 29.045
Atomization energy at 0 K (kcal/mol): -1649.3446556001
Atomization energy at 298.15 K (kcal/mol): -1658.8087463381
Atomization enthalpy at 298.15 K (kcal/mol): -1667.698666341
Atomization free energy at 298.15 K (kcal/mol): -1540.0614532141