Molecule SMILES: CCn1cc(cn1)OC
Rotational constants A, B, C (GHz): 5.17354, 0.86433, 0.79878
Dipole moment mu (Debye): 1.035
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1492.931
Zero-point vibrational energy (Hartree): 0.159777
Internal energy at 0 K (Hartree): -419.216251
Internal energy at 298.15 K (Hartree): -419.207074
Enthalpy at 298.15 K (Hartree): -419.20613
Free energy at 298.15 K (Hartree): -419.251221
Heat capacity at 298.15 K (cal/mol K): 32.84
Atomization energy at 0 K (kcal/mol): -1820.145075292
Atomization energy at 298.15 K (kcal/mol): -1831.272692389
Atomization enthalpy at 298.15 K (kcal/mol): -1841.941600407
Atomization free energy at 298.15 K (kcal/mol): -1692.217953007