Molecule SMILES: OC1CNC(=O)OC1
Rotational constants A, B, C (GHz): 4.91773, 1.51547, 1.21005
Dipole moment mu (Debye): 4.4922
Isotropic polarizability alpha (Bohr^3): 57.63
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 937.8883
Zero-point vibrational energy (Hartree): 0.120544
Internal energy at 0 K (Hartree): -436.976984
Internal energy at 298.15 K (Hartree): -436.969554
Enthalpy at 298.15 K (Hartree): -436.96861
Free energy at 298.15 K (Hartree): -437.008932
Heat capacity at 298.15 K (cal/mol K): 27.096
Atomization energy at 0 K (kcal/mol): -1449.7886359831
Atomization energy at 298.15 K (kcal/mol): -1458.457045309
Atomization enthalpy at 298.15 K (kcal/mol): -1466.754596816
Atomization free energy at 298.15 K (kcal/mol): -1348.944802138