Molecule SMILES: OCC1NC1C1(O)CC1
Rotational constants A, B, C (GHz): 3.4069, 0.97398, 0.92333
Dipole moment mu (Debye): 2.7987
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1352.0911
Zero-point vibrational energy (Hartree): 0.170502
Internal energy at 0 K (Hartree): -440.233546
Internal energy at 298.15 K (Hartree): -440.224306
Enthalpy at 298.15 K (Hartree): -440.223361
Free energy at 298.15 K (Hartree): -440.267862
Heat capacity at 298.15 K (cal/mol K): 35.24
Atomization energy at 0 K (kcal/mol): -1842.926162028
Atomization energy at 298.15 K (kcal/mol): -1854.9027988021
Atomization enthalpy at 298.15 K (kcal/mol): -1866.164075316
Atomization free energy at 298.15 K (kcal/mol): -1707.955251218