Molecule SMILES: CC1CC1C#CC(N)=O
Rotational constants A, B, C (GHz): 3.73259, 0.72322, 0.65771
Dipole moment mu (Debye): 3.7934
Isotropic polarizability alpha (Bohr^3): 86.1
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1722.8254
Zero-point vibrational energy (Hartree): 0.146193
Internal energy at 0 K (Hartree): -401.947467
Internal energy at 298.15 K (Hartree): -401.937399
Enthalpy at 298.15 K (Hartree): -401.936455
Free energy at 298.15 K (Hartree): -401.984
Heat capacity at 298.15 K (cal/mol K): 35.401
Atomization energy at 0 K (kcal/mol): -1800.4274874941
Atomization energy at 298.15 K (kcal/mol): -1810.1080688371
Atomization enthalpy at 298.15 K (kcal/mol): -1820.18398085
Atomization free energy at 298.15 K (kcal/mol): -1680.4747495811