Molecule SMILES: Cn1cc(cn1)CO
Rotational constants A, B, C (GHz): 5.06412, 1.30217, 1.08056
Dipole moment mu (Debye): 1.7893
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1078.4938
Zero-point vibrational energy (Hartree): 0.131728
Internal energy at 0 K (Hartree): -379.934975
Internal energy at 298.15 K (Hartree): -379.926883
Enthalpy at 298.15 K (Hartree): -379.925938
Free energy at 298.15 K (Hartree): -379.968824
Heat capacity at 298.15 K (cal/mol K): 28.092
Atomization energy at 0 K (kcal/mol): -1547.83252467
Atomization energy at 298.15 K (kcal/mol): -1556.974703291
Atomization enthalpy at 298.15 K (kcal/mol): -1565.864623294
Atomization free energy at 298.15 K (kcal/mol): -1441.700044973