Molecule SMILES: CCn1cc(cn1)O
Rotational constants A, B, C (GHz): 5.52459, 1.28368, 1.14057
Dipole moment mu (Debye): 0.8421
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1055.611
Zero-point vibrational energy (Hartree): 0.131423
Internal energy at 0 K (Hartree): -379.937846
Internal energy at 298.15 K (Hartree): -379.929962
Enthalpy at 298.15 K (Hartree): -379.929017
Free energy at 298.15 K (Hartree): -379.970663
Heat capacity at 298.15 K (cal/mol K): 28.528
Atomization energy at 0 K (kcal/mol): -1549.634103009
Atomization energy at 298.15 K (kcal/mol): -1558.906803502
Atomization enthalpy at 298.15 K (kcal/mol): -1567.796723505
Atomization free energy at 298.15 K (kcal/mol): -1442.854034024