Molecule SMILES: CCc1cc(c(o1)N)C
Rotational constants A, B, C (GHz): 3.142, 1.07465, 0.85396
Dipole moment mu (Debye): 0.799
Isotropic polarizability alpha (Bohr^3): 84.55
HOMO energy (Hartree): -0.1992
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1420.6504
Zero-point vibrational energy (Hartree): 0.170244
Internal energy at 0 K (Hartree): -403.193585
Internal energy at 298.15 K (Hartree): -403.183639
Enthalpy at 298.15 K (Hartree): -403.182695
Free energy at 298.15 K (Hartree): -403.228945
Heat capacity at 298.15 K (cal/mol K): 35.837
Atomization energy at 0 K (kcal/mol): -1954.5261276421
Atomization energy at 298.15 K (kcal/mol): -1966.0603705711
Atomization enthalpy at 298.15 K (kcal/mol): -1977.322274594
Atomization free energy at 298.15 K (kcal/mol): -1820.4663599001