Molecule SMILES: CC(C)Oc1ccn[nH]1
Rotational constants A, B, C (GHz): 4.11312, 0.98174, 0.86121
Dipole moment mu (Debye): 2.928
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1379.3458
Zero-point vibrational energy (Hartree): 0.159483
Internal energy at 0 K (Hartree): -419.22633
Internal energy at 298.15 K (Hartree): -419.2173
Enthalpy at 298.15 K (Hartree): -419.216356
Free energy at 298.15 K (Hartree): -419.261238
Heat capacity at 298.15 K (cal/mol K): 33.134
Atomization energy at 0 K (kcal/mol): -1826.4697385031
Atomization energy at 298.15 K (kcal/mol): -1837.6895994231
Atomization enthalpy at 298.15 K (kcal/mol): -1848.358507441
Atomization free energy at 298.15 K (kcal/mol): -1698.50371066