Molecule SMILES: OC1C2CCC(N2)C1=O
Rotational constants A, B, C (GHz): 2.39623, 1.86048, 1.49255
Dipole moment mu (Debye): 1.4447
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 948.6733
Zero-point vibrational energy (Hartree): 0.150706
Internal energy at 0 K (Hartree): -439.105048
Internal energy at 298.15 K (Hartree): -439.097759
Enthalpy at 298.15 K (Hartree): -439.096815
Free energy at 298.15 K (Hartree): -439.136663
Heat capacity at 298.15 K (cal/mol K): 29.222
Atomization energy at 0 K (kcal/mol): -1762.6351304601
Atomization energy at 298.15 K (kcal/mol): -1774.058931805
Atomization enthalpy at 298.15 K (kcal/mol): -1784.134843818
Atomization free energy at 298.15 K (kcal/mol): -1639.3402796131