Molecule SMILES: COC(C)C1=CNC=C1
Rotational constants A, B, C (GHz): 3.6714, 1.02155, 0.85014
Dipole moment mu (Debye): 0.9469
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.1983
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1393.7704
Zero-point vibrational energy (Hartree): 0.170981
Internal energy at 0 K (Hartree): -403.175233
Internal energy at 298.15 K (Hartree): -403.165844
Enthalpy at 298.15 K (Hartree): -403.1649
Free energy at 298.15 K (Hartree): -403.210202
Heat capacity at 298.15 K (cal/mol K): 34.482
Atomization energy at 0 K (kcal/mol): -1943.0100824741
Atomization energy at 298.15 K (kcal/mol): -1954.8938479161
Atomization enthalpy at 298.15 K (kcal/mol): -1966.155751939
Atomization free energy at 298.15 K (kcal/mol): -1808.7049587131