Molecule SMILES: C(CO)C(=NO)CO
Rotational constants A, B, C (GHz): 3.54326, 1.08891, 0.92122
Dipole moment mu (Debye): 2.4532
Isotropic polarizability alpha (Bohr^3): 63.88
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1243.3929
Zero-point vibrational energy (Hartree): 0.140288
Internal energy at 0 K (Hartree): -438.079288
Internal energy at 298.15 K (Hartree): -438.069958
Enthalpy at 298.15 K (Hartree): -438.069014
Free energy at 298.15 K (Hartree): -438.113875
Heat capacity at 298.15 K (cal/mol K): 32.969
Atomization energy at 0 K (kcal/mol): -1513.6426968051
Atomization energy at 298.15 K (kcal/mol): -1522.895944519
Atomization enthalpy at 298.15 K (kcal/mol): -1532.379488036
Atomization free energy at 298.15 K (kcal/mol): -1401.0838974391