Molecule SMILES: CC(C)n1cc(cn1)N
Rotational constants A, B, C (GHz): 3.50596, 1.00279, 0.94119
Dipole moment mu (Debye): 2.5166
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.1897
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1361.7656
Zero-point vibrational energy (Hartree): 0.171741
Internal energy at 0 K (Hartree): -399.351531
Internal energy at 298.15 K (Hartree): -399.341985
Enthalpy at 298.15 K (Hartree): -399.341041
Free energy at 298.15 K (Hartree): -399.386823
Heat capacity at 298.15 K (cal/mol K): 35.146
Atomization energy at 0 K (kcal/mol): -1892.7635543171
Atomization energy at 298.15 K (kcal/mol): -1904.5481733371
Atomization enthalpy at 298.15 K (kcal/mol): -1915.81007736
Atomization free energy at 298.15 K (kcal/mol): -1758.300925797