Molecule SMILES: C1OC1C1NC11COC1
Rotational constants A, B, C (GHz): 3.83047, 0.97212, 0.89112
Dipole moment mu (Debye): 2.6616
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1330.5813
Zero-point vibrational energy (Hartree): 0.147172
Internal energy at 0 K (Hartree): -439.000071
Internal energy at 298.15 K (Hartree): -438.991785
Enthalpy at 298.15 K (Hartree): -438.990841
Free energy at 298.15 K (Hartree): -439.03395
Heat capacity at 298.15 K (cal/mol K): 30.304
Atomization energy at 0 K (kcal/mol): -1696.761118167
Atomization energy at 298.15 K (kcal/mol): -1707.559293039
Atomization enthalpy at 298.15 K (kcal/mol): -1717.635205052
Atomization free energy at 298.15 K (kcal/mol): -1574.8869476961