Molecule SMILES: CC(O)(CC#C)C1CN1
Rotational constants A, B, C (GHz): 3.42904, 1.02617, 0.96431
Dipole moment mu (Debye): 2.2987
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1303.6157
Zero-point vibrational energy (Hartree): 0.168481
Internal energy at 0 K (Hartree): -403.091094
Internal energy at 298.15 K (Hartree): -403.081186
Enthalpy at 298.15 K (Hartree): -403.080241
Free energy at 298.15 K (Hartree): -403.125532
Heat capacity at 298.15 K (cal/mol K): 37.494
Atomization energy at 0 K (kcal/mol): -1890.2121027231
Atomization energy at 298.15 K (kcal/mol): -1901.770190994
Atomization enthalpy at 298.15 K (kcal/mol): -1913.031467508
Atomization free energy at 298.15 K (kcal/mol): -1755.5737716831