Molecule SMILES: CCc1cc(=O)nco1
Rotational constants A, B, C (GHz): 3.59738, 1.14533, 0.92365
Dipole moment mu (Debye): 5.6736
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1247.0743
Zero-point vibrational energy (Hartree): 0.124891
Internal energy at 0 K (Hartree): -437.943718
Internal energy at 298.15 K (Hartree): -437.935641
Enthalpy at 298.15 K (Hartree): -437.934697
Free energy at 298.15 K (Hartree): -437.977089
Heat capacity at 298.15 K (cal/mol K): 29.318
Atomization energy at 0 K (kcal/mol): -1661.7417234041
Atomization energy at 298.15 K (kcal/mol): -1670.893942169
Atomization enthalpy at 298.15 K (kcal/mol): -1679.7838621721
Atomization free energy at 298.15 K (kcal/mol): -1552.919740133