Molecule SMILES: CCc1c(cc(o1)C)N
Rotational constants A, B, C (GHz): 2.19037, 1.36948, 0.89108
Dipole moment mu (Debye): 1.3291
Isotropic polarizability alpha (Bohr^3): 85.09
HOMO energy (Hartree): -0.1788
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1359.532
Zero-point vibrational energy (Hartree): 0.170322
Internal energy at 0 K (Hartree): -403.19092
Internal energy at 298.15 K (Hartree): -403.181021
Enthalpy at 298.15 K (Hartree): -403.180077
Free energy at 298.15 K (Hartree): -403.226002
Heat capacity at 298.15 K (cal/mol K): 35.996
Atomization energy at 0 K (kcal/mol): -1952.853816157
Atomization energy at 298.15 K (kcal/mol): -1964.417552009
Atomization enthalpy at 298.15 K (kcal/mol): -1975.679456032
Atomization free energy at 298.15 K (kcal/mol): -1818.619600913