Molecule SMILES: Cn1c(cnc1CO)O
Rotational constants A, B, C (GHz): 2.98914, 1.32072, 0.97561
Dipole moment mu (Debye): 2.6031
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.199
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1180.7805
Zero-point vibrational energy (Hartree): 0.13648
Internal energy at 0 K (Hartree): -455.172638
Internal energy at 298.15 K (Hartree): -455.163578
Enthalpy at 298.15 K (Hartree): -455.162633
Free energy at 298.15 K (Hartree): -455.206429
Heat capacity at 298.15 K (cal/mol K): 32.782
Atomization energy at 0 K (kcal/mol): -1656.444292426
Atomization energy at 298.15 K (kcal/mol): -1665.867595079
Atomization enthalpy at 298.15 K (kcal/mol): -1675.349883578
Atomization free energy at 298.15 K (kcal/mol): -1540.89227513