Molecule SMILES: N=C1OCC2OC12
Rotational constants A, B, C (GHz): 5.14068, 3.01175, 2.15642
Dipole moment mu (Debye): 3.3039
Isotropic polarizability alpha (Bohr^3): 51.5
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 588.325
Zero-point vibrational energy (Hartree): 0.091685
Internal energy at 0 K (Hartree): -360.502305
Internal energy at 298.15 K (Hartree): -360.496929
Enthalpy at 298.15 K (Hartree): -360.495985
Free energy at 298.15 K (Hartree): -360.53144
Heat capacity at 298.15 K (cal/mol K): 20.149
Atomization energy at 0 K (kcal/mol): -1192.789814997
Atomization energy at 298.15 K (kcal/mol): -1200.081469577
Atomization enthalpy at 298.15 K (kcal/mol): -1206.600660578
Atomization free energy at 298.15 K (kcal/mol): -1112.934902184