Molecule SMILES: CCC1(CO1)C(N)=O
Rotational constants A, B, C (GHz): 2.48248, 2.05254, 1.44662
Dipole moment mu (Debye): 2.0971
Isotropic polarizability alpha (Bohr^3): 64.18
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 930.3439
Zero-point vibrational energy (Hartree): 0.140958
Internal energy at 0 K (Hartree): -401.021636
Internal energy at 298.15 K (Hartree): -401.012991
Enthalpy at 298.15 K (Hartree): -401.012047
Free energy at 298.15 K (Hartree): -401.054905
Heat capacity at 298.15 K (cal/mol K): 31.542
Atomization energy at 0 K (kcal/mol): -1614.1414007001
Atomization energy at 298.15 K (kcal/mol): -1623.825119588
Atomization enthalpy at 298.15 K (kcal/mol): -1633.308663105
Atomization free energy at 298.15 K (kcal/mol): -1501.0115681441