Molecule SMILES: O=CN1CC23CC(O2)C13
Rotational constants A, B, C (GHz): 4.47369, 1.2689, 1.21739
Dipole moment mu (Debye): 4.8899
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1032.3867
Zero-point vibrational energy (Hartree): 0.123818
Internal energy at 0 K (Hartree): -437.760356
Internal energy at 298.15 K (Hartree): -437.753284
Enthalpy at 298.15 K (Hartree): -437.75234
Free energy at 298.15 K (Hartree): -437.792291
Heat capacity at 298.15 K (cal/mol K): 27.493
Atomization energy at 0 K (kcal/mol): -1546.680418146
Atomization energy at 298.15 K (kcal/mol): -1556.463283456
Atomization enthalpy at 298.15 K (kcal/mol): -1565.353203459
Atomization free energy at 298.15 K (kcal/mol): -1436.957331951