Molecule SMILES: O=C1N2CC2C11CO1
Rotational constants A, B, C (GHz): 3.35832, 2.29773, 1.62809
Dipole moment mu (Debye): 4.3594
Isotropic polarizability alpha (Bohr^3): 58.7
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 770.2639
Zero-point vibrational energy (Hartree): 0.094994
Internal energy at 0 K (Hartree): -398.541014
Internal energy at 298.15 K (Hartree): -398.534561
Enthalpy at 298.15 K (Hartree): -398.533617
Free energy at 298.15 K (Hartree): -398.571643
Heat capacity at 298.15 K (cal/mol K): 24.109
Atomization energy at 0 K (kcal/mol): -1313.2320099301
Atomization energy at 298.15 K (kcal/mol): -1320.73701757
Atomization enthalpy at 298.15 K (kcal/mol): -1327.848577067
Atomization free energy at 298.15 K (kcal/mol): -1225.187477158