Molecule SMILES: O=C1NC2CC3OC1C23
Rotational constants A, B, C (GHz): 3.22766, 1.81095, 1.44704
Dipole moment mu (Debye): 4.7415
Isotropic polarizability alpha (Bohr^3): 67.46
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 896.9625
Zero-point vibrational energy (Hartree): 0.127332
Internal energy at 0 K (Hartree): -437.889071
Internal energy at 298.15 K (Hartree): -437.882693
Enthalpy at 298.15 K (Hartree): -437.881749
Free energy at 298.15 K (Hartree): -437.919776
Heat capacity at 298.15 K (cal/mol K): 25.967
Atomization energy at 0 K (kcal/mol): -1627.450239081
Atomization energy at 298.15 K (kcal/mol): -1637.668595637
Atomization enthalpy at 298.15 K (kcal/mol): -1646.55851564
Atomization free energy at 298.15 K (kcal/mol): -1516.955316816