Molecule SMILES: O=C1OC2C(C12)N1CC1
Rotational constants A, B, C (GHz): 5.11369, 0.9504, 0.87299
Dipole moment mu (Debye): 4.438
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1298.5271
Zero-point vibrational energy (Hartree): 0.123864
Internal energy at 0 K (Hartree): -437.838264
Internal energy at 298.15 K (Hartree): -437.830735
Enthalpy at 298.15 K (Hartree): -437.829791
Free energy at 298.15 K (Hartree): -437.870878
Heat capacity at 298.15 K (cal/mol K): 28.314
Atomization energy at 0 K (kcal/mol): -1595.5683893181
Atomization energy at 298.15 K (kcal/mol): -1605.064483015
Atomization enthalpy at 298.15 K (kcal/mol): -1613.954403018
Atomization free energy at 298.15 K (kcal/mol): -1486.271381734