Molecule SMILES: CCn1cc(nc1)CO
Rotational constants A, B, C (GHz): 3.40224, 0.97319, 0.80383
Dipole moment mu (Debye): 2.3993
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1455.0181
Zero-point vibrational energy (Hartree): 0.159738
Internal energy at 0 K (Hartree): -419.242091
Internal energy at 298.15 K (Hartree): -419.232632
Enthalpy at 298.15 K (Hartree): -419.231688
Free energy at 298.15 K (Hartree): -419.277936
Heat capacity at 298.15 K (cal/mol K): 33.35
Atomization energy at 0 K (kcal/mol): -1836.359907852
Atomization energy at 298.15 K (kcal/mol): -1847.3105674111
Atomization enthalpy at 298.15 K (kcal/mol): -1857.979475429
Atomization free energy at 298.15 K (kcal/mol): -1708.981855942