Molecule SMILES: N=C1OCC2OCCC12
Rotational constants A, B, C (GHz): 2.5747, 1.84007, 1.3018
Dipole moment mu (Debye): 1.7481
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 992.2211
Zero-point vibrational energy (Hartree): 0.15086
Internal energy at 0 K (Hartree): -439.114711
Internal energy at 298.15 K (Hartree): -439.107387
Enthalpy at 298.15 K (Hartree): -439.106443
Free energy at 298.15 K (Hartree): -439.147087
Heat capacity at 298.15 K (cal/mol K): 28.072
Atomization energy at 0 K (kcal/mol): -1768.698749927
Atomization energy at 298.15 K (kcal/mol): -1780.1005884571
Atomization enthalpy at 298.15 K (kcal/mol): -1790.17650047
Atomization free energy at 298.15 K (kcal/mol): -1645.881433429