Molecule SMILES: CC(C)Nc1ccco1
Rotational constants A, B, C (GHz): 4.1173, 0.92382, 0.89868
Dipole moment mu (Debye): 1.4709
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.1784
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1408.057
Zero-point vibrational energy (Hartree): 0.170814
Internal energy at 0 K (Hartree): -403.178034
Internal energy at 298.15 K (Hartree): -403.168805
Enthalpy at 298.15 K (Hartree): -403.167861
Free energy at 298.15 K (Hartree): -403.213001
Heat capacity at 298.15 K (cal/mol K): 34.479
Atomization energy at 0 K (kcal/mol): -1944.7677351831
Atomization energy at 298.15 K (kcal/mol): -1956.7519020651
Atomization enthalpy at 298.15 K (kcal/mol): -1968.013806088
Atomization free energy at 298.15 K (kcal/mol): -1810.4613564041