Molecule SMILES: CC(C(O)C#C)N1CC1
Rotational constants A, B, C (GHz): 2.42277, 1.17851, 1.03204
Dipole moment mu (Debye): 2.1029
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1277.5535
Zero-point vibrational energy (Hartree): 0.168479
Internal energy at 0 K (Hartree): -403.070581
Internal energy at 298.15 K (Hartree): -403.06068
Enthalpy at 298.15 K (Hartree): -403.059735
Free energy at 298.15 K (Hartree): -403.105642
Heat capacity at 298.15 K (cal/mol K): 36.931
Atomization energy at 0 K (kcal/mol): -1877.3400106061
Atomization energy at 298.15 K (kcal/mol): -1888.90249144
Atomization enthalpy at 298.15 K (kcal/mol): -1900.163767954
Atomization free energy at 298.15 K (kcal/mol): -1743.092617673