Molecule SMILES: N=C1OCC2CC1O2
Rotational constants A, B, C (GHz): 3.70714, 2.29682, 1.81037
Dipole moment mu (Debye): 3.3983
Isotropic polarizability alpha (Bohr^3): 62.01
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 748.6321
Zero-point vibrational energy (Hartree): 0.121446
Internal energy at 0 K (Hartree): -399.787831
Internal energy at 298.15 K (Hartree): -399.781731
Enthalpy at 298.15 K (Hartree): -399.780786
Free energy at 298.15 K (Hartree): -399.818006
Heat capacity at 298.15 K (cal/mol K): 23.906
Atomization energy at 0 K (kcal/mol): -1467.769278869
Atomization energy at 298.15 K (kcal/mol): -1477.272902674
Atomization enthalpy at 298.15 K (kcal/mol): -1485.569826672
Atomization free energy at 298.15 K (kcal/mol): -1366.068895239