Molecule SMILES: COC1CNCC(=O)O1
Rotational constants A, B, C (GHz): 2.25386, 1.60912, 1.122
Dipole moment mu (Debye): 3.0257
Isotropic polarizability alpha (Bohr^3): 68.11
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1119.4014
Zero-point vibrational energy (Hartree): 0.148663
Internal energy at 0 K (Hartree): -476.241997
Internal energy at 298.15 K (Hartree): -476.233381
Enthalpy at 298.15 K (Hartree): -476.232437
Free energy at 298.15 K (Hartree): -476.275944
Heat capacity at 298.15 K (cal/mol K): 31.24
Atomization energy at 0 K (kcal/mol): -1711.8960077381
Atomization energy at 298.15 K (kcal/mol): -1722.4864771311
Atomization enthalpy at 298.15 K (kcal/mol): -1732.5623891441
Atomization free energy at 298.15 K (kcal/mol): -1589.808484207