Molecule SMILES: CCn1ccc(c1O)N
Rotational constants A, B, C (GHz): 2.95166, 1.27476, 0.96728
Dipole moment mu (Debye): 1.3056
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.1669
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1251.7572
Zero-point vibrational energy (Hartree): 0.15933
Internal energy at 0 K (Hartree): -419.232044
Internal energy at 298.15 K (Hartree): -419.22236
Enthalpy at 298.15 K (Hartree): -419.221416
Free energy at 298.15 K (Hartree): -419.266679
Heat capacity at 298.15 K (cal/mol K): 35.625
Atomization energy at 0 K (kcal/mol): -1830.055324929
Atomization energy at 298.15 K (kcal/mol): -1840.864794963
Atomization enthalpy at 298.15 K (kcal/mol): -1851.533702981
Atomization free energy at 298.15 K (kcal/mol): -1701.9179871291