Molecule SMILES: COC(C)(C#C)C1CN1
Rotational constants A, B, C (GHz): 2.073, 1.41079, 1.20232
Dipole moment mu (Debye): 2.4291
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1183.6115
Zero-point vibrational energy (Hartree): 0.16803
Internal energy at 0 K (Hartree): -403.072561
Internal energy at 298.15 K (Hartree): -403.062385
Enthalpy at 298.15 K (Hartree): -403.061441
Free energy at 298.15 K (Hartree): -403.107417
Heat capacity at 298.15 K (cal/mol K): 37.394
Atomization energy at 0 K (kcal/mol): -1878.5824784261
Atomization energy at 298.15 K (kcal/mol): -1889.972394285
Atomization enthalpy at 298.15 K (kcal/mol): -1901.234298308
Atomization free energy at 298.15 K (kcal/mol): -1744.206446148