Molecule SMILES: O=C1COCC2(CN2)C1
Rotational constants A, B, C (GHz): 2.79898, 1.40778, 1.07271
Dipole moment mu (Debye): 2.8248
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1128.3845
Zero-point vibrational energy (Hartree): 0.148519
Internal energy at 0 K (Hartree): -439.073478
Internal energy at 298.15 K (Hartree): -439.065594
Enthalpy at 298.15 K (Hartree): -439.06465
Free energy at 298.15 K (Hartree): -439.106151
Heat capacity at 298.15 K (cal/mol K): 30.315
Atomization energy at 0 K (kcal/mol): -1742.8246713301
Atomization energy at 298.15 K (kcal/mol): -1753.87510482
Atomization enthalpy at 298.15 K (kcal/mol): -1763.951016833
Atomization free energy at 298.15 K (kcal/mol): -1620.193725005