Molecule SMILES: OCCC1(O)CC2NC12
Rotational constants A, B, C (GHz): 3.11224, 1.00455, 0.90874
Dipole moment mu (Debye): 2.555
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1347.1563
Zero-point vibrational energy (Hartree): 0.170103
Internal energy at 0 K (Hartree): -440.225811
Internal energy at 298.15 K (Hartree): -440.21663
Enthalpy at 298.15 K (Hartree): -440.215686
Free energy at 298.15 K (Hartree): -440.259812
Heat capacity at 298.15 K (cal/mol K): 34.998
Atomization energy at 0 K (kcal/mol): -1838.0723799131
Atomization energy at 298.15 K (kcal/mol): -1850.086039718
Atomization enthalpy at 298.15 K (kcal/mol): -1861.347943741
Atomization free energy at 298.15 K (kcal/mol): -1702.9038037681