Molecule SMILES: OCCC(O)COC=N
Rotational constants A, B, C (GHz): 5.6661, 0.58572, 0.55218
Dipole moment mu (Debye): 4.017
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1957.775
Zero-point vibrational energy (Hartree): 0.168491
Internal energy at 0 K (Hartree): -477.403462
Internal energy at 298.15 K (Hartree): -477.392712
Enthalpy at 298.15 K (Hartree): -477.391768
Free energy at 298.15 K (Hartree): -477.44048
Heat capacity at 298.15 K (cal/mol K): 37.259
Atomization energy at 0 K (kcal/mol): -1812.8741285091
Atomization energy at 298.15 K (kcal/mol): -1823.9025991841
Atomization enthalpy at 298.15 K (kcal/mol): -1835.1645032071
Atomization free energy at 298.15 K (kcal/mol): -1679.342723345