Molecule SMILES: Cc1coc(=O)n1C
Rotational constants A, B, C (GHz): 3.41846, 2.12956, 1.33412
Dipole moment mu (Debye): 5.045
Isotropic polarizability alpha (Bohr^3): 63.06
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 885.2419
Zero-point vibrational energy (Hartree): 0.118837
Internal energy at 0 K (Hartree): -399.861763
Internal energy at 298.15 K (Hartree): -399.853993
Enthalpy at 298.15 K (Hartree): -399.853049
Free energy at 298.15 K (Hartree): -399.893854
Heat capacity at 298.15 K (cal/mol K): 27.735
Atomization energy at 0 K (kcal/mol): -1514.162274257
Atomization energy at 298.15 K (kcal/mol): -1522.617958032
Atomization enthalpy at 298.15 K (kcal/mol): -1530.915509539
Atomization free energy at 298.15 K (kcal/mol): -1413.664197871