Molecule SMILES: O=C1N2CCC2C11CO1
Rotational constants A, B, C (GHz): 2.71846, 1.6858, 1.23545
Dipole moment mu (Debye): 4.3313
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1007.9907
Zero-point vibrational energy (Hartree): 0.124649
Internal energy at 0 K (Hartree): -437.841627
Internal energy at 298.15 K (Hartree): -437.834237
Enthalpy at 298.15 K (Hartree): -437.833292
Free energy at 298.15 K (Hartree): -437.873739
Heat capacity at 298.15 K (cal/mol K): 27.82
Atomization energy at 0 K (kcal/mol): -1597.6787020851
Atomization energy at 298.15 K (kcal/mol): -1607.262019533
Atomization enthalpy at 298.15 K (kcal/mol): -1616.151312027
Atomization free energy at 298.15 K (kcal/mol): -1488.066684983