Molecule SMILES: CC(O)C1(CC#C)CN1
Rotational constants A, B, C (GHz): 2.14116, 1.26366, 1.05991
Dipole moment mu (Debye): 2.1534
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1259.208
Zero-point vibrational energy (Hartree): 0.168406
Internal energy at 0 K (Hartree): -403.084326
Internal energy at 298.15 K (Hartree): -403.074291
Enthalpy at 298.15 K (Hartree): -403.073347
Free energy at 298.15 K (Hartree): -403.119213
Heat capacity at 298.15 K (cal/mol K): 37.673
Atomization energy at 0 K (kcal/mol): -1885.965121811
Atomization energy at 298.15 K (kcal/mol): -1897.4435164391
Atomization enthalpy at 298.15 K (kcal/mol): -1908.705420462
Atomization free energy at 298.15 K (kcal/mol): -1751.608542312