Molecule SMILES: CCc1coc(n1)C=O
Rotational constants A, B, C (GHz): 6.45622, 0.85108, 0.759
Dipole moment mu (Debye): 3.7747
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0738
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 1455.9981
Zero-point vibrational energy (Hartree): 0.12394
Internal energy at 0 K (Hartree): -437.934535
Internal energy at 298.15 K (Hartree): -437.926136
Enthalpy at 298.15 K (Hartree): -437.925192
Free energy at 298.15 K (Hartree): -437.968539
Heat capacity at 298.15 K (cal/mol K): 29.655
Atomization energy at 0 K (kcal/mol): -1655.9793082571
Atomization energy at 298.15 K (kcal/mol): -1664.929469124
Atomization enthalpy at 298.15 K (kcal/mol): -1673.819389127
Atomization free energy at 298.15 K (kcal/mol): -1547.5545381831