Molecule SMILES: CCn1ccc(c1N)O
Rotational constants A, B, C (GHz): 2.93831, 1.26094, 0.95973
Dipole moment mu (Debye): 0.4633
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.176
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1254.0188
Zero-point vibrational energy (Hartree): 0.159208
Internal energy at 0 K (Hartree): -419.233955
Internal energy at 298.15 K (Hartree): -419.224087
Enthalpy at 298.15 K (Hartree): -419.223143
Free energy at 298.15 K (Hartree): -419.269407
Heat capacity at 298.15 K (cal/mol K): 35.69
Atomization energy at 0 K (kcal/mol): -1831.254494628
Atomization energy at 298.15 K (kcal/mol): -1841.9485030061
Atomization enthalpy at 298.15 K (kcal/mol): -1852.617411024
Atomization free energy at 298.15 K (kcal/mol): -1703.629831681