Molecule SMILES: CC(C)n1ncc(n1)O
Rotational constants A, B, C (GHz): 3.98344, 0.99852, 0.9672
Dipole moment mu (Debye): 1.6506
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1298.479
Zero-point vibrational energy (Hartree): 0.148155
Internal energy at 0 K (Hartree): -435.282595
Internal energy at 298.15 K (Hartree): -435.273731
Enthalpy at 298.15 K (Hartree): -435.272787
Free energy at 298.15 K (Hartree): -435.317366
Heat capacity at 298.15 K (cal/mol K): 32.531
Atomization energy at 0 K (kcal/mol): -1713.172361044
Atomization energy at 298.15 K (kcal/mol): -1723.607208205
Atomization enthalpy at 298.15 K (kcal/mol): -1733.683120218
Atomization free energy at 298.15 K (kcal/mol): -1591.497738435