Molecule SMILES: O=C1NCC11OC2CC12
Rotational constants A, B, C (GHz): 3.12076, 1.56463, 1.26734
Dipole moment mu (Debye): 3.9199
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 996.1315
Zero-point vibrational energy (Hartree): 0.12445
Internal energy at 0 K (Hartree): -437.853141
Internal energy at 298.15 K (Hartree): -437.845637
Enthalpy at 298.15 K (Hartree): -437.844693
Free energy at 298.15 K (Hartree): -437.885295
Heat capacity at 298.15 K (cal/mol K): 28.575
Atomization energy at 0 K (kcal/mol): -1604.903840711
Atomization energy at 298.15 K (kcal/mol): -1614.415622133
Atomization enthalpy at 298.15 K (kcal/mol): -1623.305542136
Atomization free energy at 298.15 K (kcal/mol): -1495.318178987