Molecule SMILES: Cc1cnoc1C(=O)C
Rotational constants A, B, C (GHz): 2.57005, 1.56244, 0.98349
Dipole moment mu (Debye): 1.0102
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0695
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1156.9487
Zero-point vibrational energy (Hartree): 0.122731
Internal energy at 0 K (Hartree): -437.911744
Internal energy at 298.15 K (Hartree): -437.902926
Enthalpy at 298.15 K (Hartree): -437.901982
Free energy at 298.15 K (Hartree): -437.946141
Heat capacity at 298.15 K (cal/mol K): 30.809
Atomization energy at 0 K (kcal/mol): -1641.6777506381
Atomization energy at 298.15 K (kcal/mol): -1650.364985234
Atomization enthalpy at 298.15 K (kcal/mol): -1659.254905237
Atomization free energy at 298.15 K (kcal/mol): -1533.4995916011