Molecule SMILES: CCc1ccnc(n1)O
Rotational constants A, B, C (GHz): 3.00041, 1.27091, 0.95029
Dipole moment mu (Debye): 2.1773
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1235.017
Zero-point vibrational energy (Hartree): 0.138068
Internal energy at 0 K (Hartree): -418.088125
Internal energy at 298.15 K (Hartree): -418.080113
Enthalpy at 298.15 K (Hartree): -418.079169
Free energy at 298.15 K (Hartree): -418.121501
Heat capacity at 298.15 K (cal/mol K): 29.87
Atomization energy at 0 K (kcal/mol): -1740.087477072
Atomization energy at 298.15 K (kcal/mol): -1750.1690366661
Atomization enthalpy at 298.15 K (kcal/mol): -1759.651952674
Atomization free energy at 298.15 K (kcal/mol): -1624.5310672131