Molecule SMILES: CCc1ncc(n1C)O
Rotational constants A, B, C (GHz): 2.94622, 1.29045, 0.97193
Dipole moment mu (Debye): 2.8719
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.1899
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1241.9068
Zero-point vibrational energy (Hartree): 0.159204
Internal energy at 0 K (Hartree): -419.249591
Internal energy at 298.15 K (Hartree): -419.23992
Enthalpy at 298.15 K (Hartree): -419.238976
Free energy at 298.15 K (Hartree): -419.284655
Heat capacity at 298.15 K (cal/mol K): 34.445
Atomization energy at 0 K (kcal/mol): -1841.0662253521
Atomization energy at 298.15 K (kcal/mol): -1851.883853003
Atomization enthalpy at 298.15 K (kcal/mol): -1862.552761021
Atomization free energy at 298.15 K (kcal/mol): -1713.198088913