Molecule SMILES: CCC1CC(=N)OC1=O
Rotational constants A, B, C (GHz): 3.39397, 1.14866, 0.89163
Dipole moment mu (Debye): 2.504
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1293.7426
Zero-point vibrational energy (Hartree): 0.14785
Internal energy at 0 K (Hartree): -439.153437
Internal energy at 298.15 K (Hartree): -439.144813
Enthalpy at 298.15 K (Hartree): -439.143869
Free energy at 298.15 K (Hartree): -439.187374
Heat capacity at 298.15 K (cal/mol K): 31.679
Atomization energy at 0 K (kcal/mol): -1792.999663461
Atomization energy at 298.15 K (kcal/mol): -1803.5857402911
Atomization enthalpy at 298.15 K (kcal/mol): -1813.661652304
Atomization free energy at 298.15 K (kcal/mol): -1671.161888512