Molecule SMILES: CCC1OCC1C(N)=O
Rotational constants A, B, C (GHz): 2.388, 1.21236, 0.98881
Dipole moment mu (Debye): 4.3162
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1293.5952
Zero-point vibrational energy (Hartree): 0.17007
Internal energy at 0 K (Hartree): -440.305952
Internal energy at 298.15 K (Hartree): -440.29591
Enthalpy at 298.15 K (Hartree): -440.294966
Free energy at 298.15 K (Hartree): -440.342071
Heat capacity at 298.15 K (cal/mol K): 35.393
Atomization energy at 0 K (kcal/mol): -1888.3615786821
Atomization energy at 298.15 K (kcal/mol): -1899.834953238
Atomization enthalpy at 298.15 K (kcal/mol): -1911.096857261
Atomization free energy at 298.15 K (kcal/mol): -1754.522066599