Molecule SMILES: CCC1(OC1C)C(N)=O
Rotational constants A, B, C (GHz): 1.95063, 1.458, 1.08482
Dipole moment mu (Debye): 2.3152
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1236.6947
Zero-point vibrational energy (Hartree): 0.168746
Internal energy at 0 K (Hartree): -440.316797
Internal energy at 298.15 K (Hartree): -440.306566
Enthalpy at 298.15 K (Hartree): -440.305622
Free energy at 298.15 K (Hartree): -440.352113
Heat capacity at 298.15 K (cal/mol K): 37.298
Atomization energy at 0 K (kcal/mol): -1895.1669137871
Atomization energy at 298.15 K (kcal/mol): -1906.521689142
Atomization enthalpy at 298.15 K (kcal/mol): -1917.783593165
Atomization free energy at 298.15 K (kcal/mol): -1760.823511977