Molecule SMILES: c1cc(cnc1)CCO
Rotational constants A, B, C (GHz): 4.59843, 0.85588, 0.76873
Dipole moment mu (Debye): 2.3797
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1465.8866
Zero-point vibrational energy (Hartree): 0.149719
Internal energy at 0 K (Hartree): -402.003166
Internal energy at 298.15 K (Hartree): -401.99482
Enthalpy at 298.15 K (Hartree): -401.993876
Free energy at 298.15 K (Hartree): -402.037142
Heat capacity at 298.15 K (cal/mol K): 30.518
Atomization energy at 0 K (kcal/mol): -1835.3791112851
Atomization energy at 298.15 K (kcal/mol): -1846.140263126
Atomization enthalpy at 298.15 K (kcal/mol): -1856.216175139
Atomization free energy at 298.15 K (kcal/mol): -1713.8218328591