Molecule SMILES: CC1CN1CC#CC=O
Rotational constants A, B, C (GHz): 6.4256, 0.55527, 0.53194
Dipole moment mu (Debye): 4.3962
Isotropic polarizability alpha (Bohr^3): 85.57
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 2028.2984
Zero-point vibrational energy (Hartree): 0.144821
Internal energy at 0 K (Hartree): -401.889176
Internal energy at 298.15 K (Hartree): -401.879242
Enthalpy at 298.15 K (Hartree): -401.878298
Free energy at 298.15 K (Hartree): -401.925832
Heat capacity at 298.15 K (cal/mol K): 33.997
Atomization energy at 0 K (kcal/mol): -1763.8493603751
Atomization energy at 298.15 K (kcal/mol): -1773.614027924
Atomization enthalpy at 298.15 K (kcal/mol): -1783.689939937
Atomization free energy at 298.15 K (kcal/mol): -1643.9738060691