Molecule SMILES: CN1CCC2OC2C1=O
Rotational constants A, B, C (GHz): 2.56508, 1.71446, 1.12899
Dipole moment mu (Debye): 4.4722
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1079.3938
Zero-point vibrational energy (Hartree): 0.149025
Internal energy at 0 K (Hartree): -439.102073
Internal energy at 298.15 K (Hartree): -439.0939
Enthalpy at 298.15 K (Hartree): -439.092956
Free energy at 298.15 K (Hartree): -439.135056
Heat capacity at 298.15 K (cal/mol K): 30.33
Atomization energy at 0 K (kcal/mol): -1760.7682911851
Atomization energy at 298.15 K (kcal/mol): -1771.6373745741
Atomization enthalpy at 298.15 K (kcal/mol): -1781.713286587
Atomization free energy at 298.15 K (kcal/mol): -1638.33187265