Molecule SMILES: CC(O)C1=CN=CO1
Rotational constants A, B, C (GHz): 4.62674, 1.40818, 1.37762
Dipole moment mu (Debye): 1.8274
Isotropic polarizability alpha (Bohr^3): 62.48
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 941.1805
Zero-point vibrational energy (Hartree): 0.119345
Internal energy at 0 K (Hartree): -399.828219
Internal energy at 298.15 K (Hartree): -399.820703
Enthalpy at 298.15 K (Hartree): -399.819759
Free energy at 298.15 K (Hartree): -399.860484
Heat capacity at 298.15 K (cal/mol K): 27.124
Atomization energy at 0 K (kcal/mol): -1493.1131123611
Atomization energy at 298.15 K (kcal/mol): -1501.728183422
Atomization enthalpy at 298.15 K (kcal/mol): -1510.025734929
Atomization free energy at 298.15 K (kcal/mol): -1392.724222541