Molecule SMILES: CC#CC1CN1C=O
Rotational constants A, B, C (GHz): 3.67349, 1.18607, 0.97971
Dipole moment mu (Debye): 3.5369
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1190.4298
Zero-point vibrational energy (Hartree): 0.116904
Internal energy at 0 K (Hartree): -362.629705
Internal energy at 298.15 K (Hartree): -362.621003
Enthalpy at 298.15 K (Hartree): -362.620059
Free energy at 298.15 K (Hartree): -362.665245
Heat capacity at 298.15 K (cal/mol K): 29.074
Atomization energy at 0 K (kcal/mol): -1505.2196434981
Atomization energy at 298.15 K (kcal/mol): -1513.091116394
Atomization enthalpy at 298.15 K (kcal/mol): -1521.388667901
Atomization free energy at 298.15 K (kcal/mol): -1407.1418693251