Molecule SMILES: OCCC1(CO)CN1
Rotational constants A, B, C (GHz): 2.80733, 1.39729, 1.09033
Dipole moment mu (Debye): 2.1791
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1128.2916
Zero-point vibrational energy (Hartree): 0.165155
Internal energy at 0 K (Hartree): -402.159601
Internal energy at 298.15 K (Hartree): -402.150527
Enthalpy at 298.15 K (Hartree): -402.149583
Free energy at 298.15 K (Hartree): -402.19363
Heat capacity at 298.15 K (cal/mol K): 32.906
Atomization energy at 0 K (kcal/mol): -1700.3730599711
Atomization energy at 298.15 K (kcal/mol): -1711.564682986
Atomization enthalpy at 298.15 K (kcal/mol): -1722.234218513
Atomization free energy at 298.15 K (kcal/mol): -1574.3491724831