Molecule SMILES: CC(C)(C)c1ccn[nH]1
Rotational constants A, B, C (GHz): 3.08648, 1.20303, 1.07032
Dipole moment mu (Debye): 2.7832
Isotropic polarizability alpha (Bohr^3): 84.1
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1234.6019
Zero-point vibrational energy (Hartree): 0.183215
Internal energy at 0 K (Hartree): -383.305457
Internal energy at 298.15 K (Hartree): -383.296188
Enthalpy at 298.15 K (Hartree): -383.295244
Free energy at 298.15 K (Hartree): -383.339843
Heat capacity at 298.15 K (cal/mol K): 35.44
Atomization energy at 0 K (kcal/mol): -2012.4558759951
Atomization energy at 298.15 K (kcal/mol): -2025.3034952611
Atomization enthalpy at 298.15 K (kcal/mol): -2037.158395289
Atomization free energy at 298.15 K (kcal/mol): -1871.047350354