Molecule SMILES: COC(C)C1=CC=CN1
Rotational constants A, B, C (GHz): 3.57854, 1.08314, 0.86043
Dipole moment mu (Debye): 2.0588
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.1942
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1368.0177
Zero-point vibrational energy (Hartree): 0.171215
Internal energy at 0 K (Hartree): -403.178741
Internal energy at 298.15 K (Hartree): -403.169458
Enthalpy at 298.15 K (Hartree): -403.168514
Free energy at 298.15 K (Hartree): -403.213508
Heat capacity at 298.15 K (cal/mol K): 34.214
Atomization energy at 0 K (kcal/mol): -1945.2113840461
Atomization energy at 298.15 K (kcal/mol): -1957.1616654421
Atomization enthalpy at 298.15 K (kcal/mol): -1968.423569465
Atomization free energy at 298.15 K (kcal/mol): -1810.779503467