Molecule SMILES: CCc1nc(=O)cco1
Rotational constants A, B, C (GHz): 3.36203, 1.21071, 0.95143
Dipole moment mu (Debye): 5.1386
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1222.779
Zero-point vibrational energy (Hartree): 0.124763
Internal energy at 0 K (Hartree): -437.9448
Internal energy at 298.15 K (Hartree): -437.936671
Enthalpy at 298.15 K (Hartree): -437.935727
Free energy at 298.15 K (Hartree): -437.978472
Heat capacity at 298.15 K (cal/mol K): 29.431
Atomization energy at 0 K (kcal/mol): -1662.420688142
Atomization energy at 298.15 K (kcal/mol): -1671.540276439
Atomization enthalpy at 298.15 K (kcal/mol): -1680.430196442
Atomization free energy at 298.15 K (kcal/mol): -1553.78758508