Molecule SMILES: Cc1cc(cnc1C)O
Rotational constants A, B, C (GHz): 3.02148, 1.33654, 0.93736
Dipole moment mu (Debye): 3.3002
Isotropic polarizability alpha (Bohr^3): 83.52
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1235.1617
Zero-point vibrational energy (Hartree): 0.147836
Internal energy at 0 K (Hartree): -402.022814
Internal energy at 298.15 K (Hartree): -402.014192
Enthalpy at 298.15 K (Hartree): -402.013248
Free energy at 298.15 K (Hartree): -402.055712
Heat capacity at 298.15 K (cal/mol K): 32.76
Atomization energy at 0 K (kcal/mol): -1847.708408117
Atomization energy at 298.15 K (kcal/mol): -1858.296367474
Atomization enthalpy at 298.15 K (kcal/mol): -1868.372279487
Atomization free energy at 298.15 K (kcal/mol): -1725.4746749891