Molecule SMILES: CC1(OC1C#C)C1CN1
Rotational constants A, B, C (GHz): 3.98437, 1.04573, 0.93256
Dipole moment mu (Debye): 1.9127
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1277.5255
Zero-point vibrational energy (Hartree): 0.145448
Internal energy at 0 K (Hartree): -401.868001
Internal energy at 298.15 K (Hartree): -401.858867
Enthalpy at 298.15 K (Hartree): -401.857922
Free energy at 298.15 K (Hartree): -401.901771
Heat capacity at 298.15 K (cal/mol K): 34.039
Atomization energy at 0 K (kcal/mol): -1750.5618573001
Atomization energy at 298.15 K (kcal/mol): -1760.828532049
Atomization enthalpy at 298.15 K (kcal/mol): -1770.903816553
Atomization free energy at 298.15 K (kcal/mol): -1628.87531202