Molecule SMILES: CC(C)c1cc(co1)N
Rotational constants A, B, C (GHz): 4.00446, 0.92395, 0.89855
Dipole moment mu (Debye): 1.4804
Isotropic polarizability alpha (Bohr^3): 83.26
HOMO energy (Hartree): -0.1873
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1415.9444
Zero-point vibrational energy (Hartree): 0.170822
Internal energy at 0 K (Hartree): -403.183061
Internal energy at 298.15 K (Hartree): -403.173544
Enthalpy at 298.15 K (Hartree): -403.172599
Free energy at 298.15 K (Hartree): -403.217492
Heat capacity at 298.15 K (cal/mol K): 35.651
Atomization energy at 0 K (kcal/mol): -1947.9222229261
Atomization energy at 298.15 K (kcal/mol): -1959.7256672161
Atomization enthalpy at 298.15 K (kcal/mol): -1970.98694373
Atomization free energy at 298.15 K (kcal/mol): -1813.2794993231