Molecule SMILES: CCn1ccc(c1)O
Rotational constants A, B, C (GHz): 5.00918, 1.29319, 1.11926
Dipole moment mu (Debye): 1.7889
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.1831
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1081.3646
Zero-point vibrational energy (Hartree): 0.142486
Internal energy at 0 K (Hartree): -363.893633
Internal energy at 298.15 K (Hartree): -363.885461
Enthalpy at 298.15 K (Hartree): -363.884517
Free energy at 298.15 K (Hartree): -363.926668
Heat capacity at 298.15 K (cal/mol K): 30.121
Atomization energy at 0 K (kcal/mol): -1670.494218936
Atomization energy at 298.15 K (kcal/mol): -1680.4753770901
Atomization enthalpy at 298.15 K (kcal/mol): -1689.958920607
Atomization free energy at 298.15 K (kcal/mol): -1557.473572946