Molecule SMILES: CCc1c(nc[nH]1)O
Rotational constants A, B, C (GHz): 3.26127, 1.79296, 1.24615
Dipole moment mu (Debye): 2.7326
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.1913
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 971.1036
Zero-point vibrational energy (Hartree): 0.131854
Internal energy at 0 K (Hartree): -379.969148
Internal energy at 298.15 K (Hartree): -379.961293
Enthalpy at 298.15 K (Hartree): -379.960349
Free energy at 298.15 K (Hartree): -380.001735
Heat capacity at 298.15 K (cal/mol K): 28.828
Atomization energy at 0 K (kcal/mol): -1569.2763897271
Atomization energy at 298.15 K (kcal/mol): -1578.5672879811
Atomization enthalpy at 298.15 K (kcal/mol): -1587.457835493
Atomization free energy at 298.15 K (kcal/mol): -1462.351993672