Molecule SMILES: CCn1cc(cc1N)O
Rotational constants A, B, C (GHz): 2.69233, 1.22697, 0.89996
Dipole moment mu (Debye): 2.3402
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.1713
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1310.6149
Zero-point vibrational energy (Hartree): 0.159147
Internal energy at 0 K (Hartree): -419.233482
Internal energy at 298.15 K (Hartree): -419.22368
Enthalpy at 298.15 K (Hartree): -419.222736
Free energy at 298.15 K (Hartree): -419.268481
Heat capacity at 298.15 K (cal/mol K): 35.828
Atomization energy at 0 K (kcal/mol): -1830.957682871
Atomization energy at 298.15 K (kcal/mol): -1841.693106843
Atomization enthalpy at 298.15 K (kcal/mol): -1852.362014861
Atomization free energy at 298.15 K (kcal/mol): -1703.048758347