Molecule SMILES: C1OC1C1NC1C1CO1
Rotational constants A, B, C (GHz): 3.38491, 1.07443, 0.94065
Dipole moment mu (Debye): 3.0769
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1278.3484
Zero-point vibrational energy (Hartree): 0.14732
Internal energy at 0 K (Hartree): -438.999693
Internal energy at 298.15 K (Hartree): -438.991353
Enthalpy at 298.15 K (Hartree): -438.990409
Free energy at 298.15 K (Hartree): -439.033557
Heat capacity at 298.15 K (cal/mol K): 30.591
Atomization energy at 0 K (kcal/mol): -1696.523919765
Atomization energy at 298.15 K (kcal/mol): -1707.2882091511
Atomization enthalpy at 298.15 K (kcal/mol): -1717.364121164
Atomization free energy at 298.15 K (kcal/mol): -1574.640336659