Molecule SMILES: CCC(C)C1CN1C=O
Rotational constants A, B, C (GHz): 2.73473, 0.96079, 0.89457
Dipole moment mu (Debye): 3.8254
Isotropic polarizability alpha (Bohr^3): 84.03
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1449.1092
Zero-point vibrational energy (Hartree): 0.192638
Internal energy at 0 K (Hartree): -404.348158
Internal energy at 298.15 K (Hartree): -404.337904
Enthalpy at 298.15 K (Hartree): -404.336959
Free energy at 298.15 K (Hartree): -404.38382
Heat capacity at 298.15 K (cal/mol K): 36.984
Atomization energy at 0 K (kcal/mol): -2051.1794563851
Atomization energy at 298.15 K (kcal/mol): -2064.2975320301
Atomization enthalpy at 298.15 K (kcal/mol): -2076.744800554
Atomization free energy at 298.15 K (kcal/mol): -1903.9382345891