Molecule SMILES: Cc1coc(n1)CC=O
Rotational constants A, B, C (GHz): 5.09104, 0.8481, 0.78783
Dipole moment mu (Debye): 2.5642
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1440.0464
Zero-point vibrational energy (Hartree): 0.123037
Internal energy at 0 K (Hartree): -437.936179
Internal energy at 298.15 K (Hartree): -437.927456
Enthalpy at 298.15 K (Hartree): -437.926511
Free energy at 298.15 K (Hartree): -437.971454
Heat capacity at 298.15 K (cal/mol K): 30.16
Atomization energy at 0 K (kcal/mol): -1657.0109330531
Atomization energy at 298.15 K (kcal/mol): -1665.7577810041
Atomization enthalpy at 298.15 K (kcal/mol): -1674.647073498
Atomization free energy at 298.15 K (kcal/mol): -1549.383726918