Molecule SMILES: Cc1coc(c1C=O)N
Rotational constants A, B, C (GHz): 2.36392, 1.66963, 0.98494
Dipole moment mu (Debye): 2.4952
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.1983
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.1743
Electronic spatial extent r2 (Bohr^2): 1145.412
Zero-point vibrational energy (Hartree): 0.124084
Internal energy at 0 K (Hartree): -437.9454
Internal energy at 298.15 K (Hartree): -437.936894
Enthalpy at 298.15 K (Hartree): -437.93595
Free energy at 298.15 K (Hartree): -437.978195
Heat capacity at 298.15 K (cal/mol K): 31.698
Atomization energy at 0 K (kcal/mol): -1662.7971935421
Atomization energy at 298.15 K (kcal/mol): -1671.680210946
Atomization enthalpy at 298.15 K (kcal/mol): -1680.570130949
Atomization free energy at 298.15 K (kcal/mol): -1553.613765087