Molecule SMILES: CC1(O)CN2C(C#C)C12
Rotational constants A, B, C (GHz): 2.95735, 1.4033, 1.15768
Dipole moment mu (Debye): 2.3896
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1094.0782
Zero-point vibrational energy (Hartree): 0.145207
Internal energy at 0 K (Hartree): -401.861089
Internal energy at 298.15 K (Hartree): -401.852283
Enthalpy at 298.15 K (Hartree): -401.851339
Free energy at 298.15 K (Hartree): -401.893852
Heat capacity at 298.15 K (cal/mol K): 34.38
Atomization energy at 0 K (kcal/mol): -1746.224515092
Atomization energy at 298.15 K (kcal/mol): -1756.697012793
Atomization enthalpy at 298.15 K (kcal/mol): -1766.772924806
Atomization free energy at 298.15 K (kcal/mol): -1623.906068249