Molecule SMILES: N=C1OCCOC1=O
Rotational constants A, B, C (GHz): 3.14531, 2.43727, 1.4452
Dipole moment mu (Debye): 4.436
Isotropic polarizability alpha (Bohr^3): 56.05
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): -0.0596
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 803.6309
Zero-point vibrational energy (Hartree): 0.097145
Internal energy at 0 K (Hartree): -435.768878
Internal energy at 298.15 K (Hartree): -435.762312
Enthalpy at 298.15 K (Hartree): -435.761368
Free energy at 298.15 K (Hartree): -435.800005
Heat capacity at 298.15 K (cal/mol K): 23.95
Atomization energy at 0 K (kcal/mol): -1319.542867943
Atomization energy at 298.15 K (kcal/mol): -1326.976339557
Atomization enthalpy at 298.15 K (kcal/mol): -1334.087899054
Atomization free energy at 298.15 K (kcal/mol): -1231.554810981