Molecule SMILES: OC1C2CCN2CC1=O
Rotational constants A, B, C (GHz): 2.4865, 1.78701, 1.30458
Dipole moment mu (Debye): 1.2137
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 1000.9119
Zero-point vibrational energy (Hartree): 0.148838
Internal energy at 0 K (Hartree): -439.077253
Internal energy at 298.15 K (Hartree): -439.069506
Enthalpy at 298.15 K (Hartree): -439.068562
Free energy at 298.15 K (Hartree): -439.109876
Heat capacity at 298.15 K (cal/mol K): 29.888
Atomization energy at 0 K (kcal/mol): -1745.193517805
Atomization energy at 298.15 K (kcal/mol): -1756.3299200281
Atomization enthalpy at 298.15 K (kcal/mol): -1766.405832041
Atomization free energy at 298.15 K (kcal/mol): -1622.5311960301