Molecule SMILES: O=C1CC2(CC#C)CN12
Rotational constants A, B, C (GHz): 4.70058, 0.96291, 0.89672
Dipole moment mu (Debye): 3.5448
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1276.1505
Zero-point vibrational energy (Hartree): 0.122504
Internal energy at 0 K (Hartree): -400.695533
Internal energy at 298.15 K (Hartree): -400.687215
Enthalpy at 298.15 K (Hartree): -400.686271
Free energy at 298.15 K (Hartree): -400.729028
Heat capacity at 298.15 K (cal/mol K): 31.129
Atomization energy at 0 K (kcal/mol): -1642.6792550021
Atomization energy at 298.15 K (kcal/mol): -1651.6808716071
Atomization enthalpy at 298.15 K (kcal/mol): -1660.57079161
Atomization free energy at 298.15 K (kcal/mol): -1534.1911065191