Molecule SMILES: CC(O)CC1(CN1)C#C
Rotational constants A, B, C (GHz): 2.31101, 1.12657, 0.9618
Dipole moment mu (Debye): 1.0077
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1332.5958
Zero-point vibrational energy (Hartree): 0.168338
Internal energy at 0 K (Hartree): -403.084022
Internal energy at 298.15 K (Hartree): -403.073976
Enthalpy at 298.15 K (Hartree): -403.073032
Free energy at 298.15 K (Hartree): -403.118987
Heat capacity at 298.15 K (cal/mol K): 37.614
Atomization energy at 0 K (kcal/mol): -1885.7743590751
Atomization energy at 298.15 K (kcal/mol): -1897.245851104
Atomization enthalpy at 298.15 K (kcal/mol): -1908.507755127
Atomization free energy at 298.15 K (kcal/mol): -1751.466725278