Molecule SMILES: OCCC1COC(=N)O1
Rotational constants A, B, C (GHz): 3.28989, 0.92322, 0.80294
Dipole moment mu (Debye): 3.3602
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1428.7521
Zero-point vibrational energy (Hartree): 0.148047
Internal energy at 0 K (Hartree): -476.23706
Internal energy at 298.15 K (Hartree): -476.228168
Enthalpy at 298.15 K (Hartree): -476.227224
Free energy at 298.15 K (Hartree): -476.27179
Heat capacity at 298.15 K (cal/mol K): 31.784
Atomization energy at 0 K (kcal/mol): -1708.7979958051
Atomization energy at 298.15 K (kcal/mol): -1719.215272714
Atomization enthalpy at 298.15 K (kcal/mol): -1729.291184727
Atomization free energy at 298.15 K (kcal/mol): -1587.2018118211