Molecule SMILES: CC1(CN1)C1OC1C#C
Rotational constants A, B, C (GHz): 2.51712, 1.32163, 1.18771
Dipole moment mu (Debye): 3.016
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1144.9157
Zero-point vibrational energy (Hartree): 0.145168
Internal energy at 0 K (Hartree): -401.859771
Internal energy at 298.15 K (Hartree): -401.850672
Enthalpy at 298.15 K (Hartree): -401.849727
Free energy at 298.15 K (Hartree): -401.893818
Heat capacity at 298.15 K (cal/mol K): 34.023
Atomization energy at 0 K (kcal/mol): -1745.39745823
Atomization energy at 298.15 K (kcal/mol): -1755.686095794
Atomization enthalpy at 298.15 K (kcal/mol): -1765.761380298
Atomization free energy at 298.15 K (kcal/mol): -1623.884732943