Molecule SMILES: CC(O)C(C#C)N1CC1
Rotational constants A, B, C (GHz): 2.05555, 1.41718, 1.09511
Dipole moment mu (Debye): 1.385
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1222.8674
Zero-point vibrational energy (Hartree): 0.168361
Internal energy at 0 K (Hartree): -403.075926
Internal energy at 298.15 K (Hartree): -403.065974
Enthalpy at 298.15 K (Hartree): -403.06503
Free energy at 298.15 K (Hartree): -403.110748
Heat capacity at 298.15 K (cal/mol K): 37.074
Atomization energy at 0 K (kcal/mol): -1880.694046211
Atomization energy at 298.15 K (kcal/mol): -1892.224524086
Atomization enthalpy at 298.15 K (kcal/mol): -1903.486428109
Atomization free energy at 298.15 K (kcal/mol): -1746.296678627