Molecule SMILES: CC(C)c1cnc([nH]1)O
Rotational constants A, B, C (GHz): 3.85989, 1.00713, 0.8483
Dipole moment mu (Debye): 2.2896
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1378.4809
Zero-point vibrational energy (Hartree): 0.159961
Internal energy at 0 K (Hartree): -419.262035
Internal energy at 298.15 K (Hartree): -419.252931
Enthalpy at 298.15 K (Hartree): -419.251987
Free energy at 298.15 K (Hartree): -419.296011
Heat capacity at 298.15 K (cal/mol K): 34.223
Atomization energy at 0 K (kcal/mol): -1848.8749473481
Atomization energy at 298.15 K (kcal/mol): -1860.0483726021
Atomization enthalpy at 298.15 K (kcal/mol): -1870.71728062
Atomization free energy at 298.15 K (kcal/mol): -1720.3240811171