Molecule SMILES: OC12C3CN(C13)C2C=O
Rotational constants A, B, C (GHz): 2.70257, 1.69113, 1.29142
Dipole moment mu (Debye): 2.9633
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 978.1552
Zero-point vibrational energy (Hartree): 0.123476
Internal energy at 0 K (Hartree): -437.796794
Internal energy at 298.15 K (Hartree): -437.789268
Enthalpy at 298.15 K (Hartree): -437.788324
Free energy at 298.15 K (Hartree): -437.828858
Heat capacity at 298.15 K (cal/mol K): 29.01
Atomization energy at 0 K (kcal/mol): -1569.545591088
Atomization energy at 298.15 K (kcal/mol): -1579.043567312
Atomization enthalpy at 298.15 K (kcal/mol): -1587.933487315
Atomization free energy at 298.15 K (kcal/mol): -1459.903453554