Molecule SMILES: COC(C)C#CC1CN1
Rotational constants A, B, C (GHz): 3.96622, 0.63221, 0.57795
Dipole moment mu (Debye): 1.8641
Isotropic polarizability alpha (Bohr^3): 88.03
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1968.9901
Zero-point vibrational energy (Hartree): 0.168982
Internal energy at 0 K (Hartree): -403.077352
Internal energy at 298.15 K (Hartree): -403.06692
Enthalpy at 298.15 K (Hartree): -403.065976
Free energy at 298.15 K (Hartree): -403.114746
Heat capacity at 298.15 K (cal/mol K): 36.191
Atomization energy at 0 K (kcal/mol): -1881.5888740451
Atomization energy at 298.15 K (kcal/mol): -1892.8181476001
Atomization enthalpy at 298.15 K (kcal/mol): -1904.080051623
Atomization free energy at 298.15 K (kcal/mol): -1748.8054596091