Molecule SMILES: C1C(=NO)COCC1=O
Rotational constants A, B, C (GHz): 3.03226, 1.20337, 0.9421
Dipole moment mu (Debye): 2.0889
Isotropic polarizability alpha (Bohr^3): 68.48
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1201.1101
Zero-point vibrational energy (Hartree): 0.12335
Internal energy at 0 K (Hartree): -474.997152
Internal energy at 298.15 K (Hartree): -474.988964
Enthalpy at 298.15 K (Hartree): -474.98802
Free energy at 298.15 K (Hartree): -475.030365
Heat capacity at 298.15 K (cal/mol K): 30.56
Atomization energy at 0 K (kcal/mol): -1558.5961865471
Atomization energy at 298.15 K (kcal/mol): -1567.678124304
Atomization enthalpy at 298.15 K (kcal/mol): -1576.568044307
Atomization free energy at 298.15 K (kcal/mol): -1449.419033182