Molecule SMILES: O=COC1CC2(CN2)C1
Rotational constants A, B, C (GHz): 6.78187, 0.70514, 0.69381
Dipole moment mu (Debye): 4.1092
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1601.3093
Zero-point vibrational energy (Hartree): 0.146936
Internal energy at 0 K (Hartree): -439.065176
Internal energy at 298.15 K (Hartree): -439.056611
Enthalpy at 298.15 K (Hartree): -439.055666
Free energy at 298.15 K (Hartree): -439.099588
Heat capacity at 298.15 K (cal/mol K): 31.268
Atomization energy at 0 K (kcal/mol): -1737.6150916121
Atomization energy at 298.15 K (kcal/mol): -1748.238191473
Atomization enthalpy at 298.15 K (kcal/mol): -1758.313475977
Atomization free energy at 298.15 K (kcal/mol): -1616.075383438