Molecule SMILES: N1C2C1C1OC1C1OC21
Rotational constants A, B, C (GHz): 2.42581, 2.38261, 1.52771
Dipole moment mu (Debye): 4.3921
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 867.7196
Zero-point vibrational energy (Hartree): 0.126479
Internal energy at 0 K (Hartree): -437.811155
Internal energy at 298.15 K (Hartree): -437.80485
Enthalpy at 298.15 K (Hartree): -437.803906
Free energy at 298.15 K (Hartree): -437.841655
Heat capacity at 298.15 K (cal/mol K): 25.949
Atomization energy at 0 K (kcal/mol): -1578.557247837
Atomization energy at 298.15 K (kcal/mol): -1588.82141255
Atomization enthalpy at 298.15 K (kcal/mol): -1597.711332553
Atomization free energy at 298.15 K (kcal/mol): -1467.933686227