Molecule SMILES: CCc1cc([nH]n1)OC
Rotational constants A, B, C (GHz): 3.60387, 0.9595, 0.80004
Dipole moment mu (Debye): 2.8434
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1468.1984
Zero-point vibrational energy (Hartree): 0.159743
Internal energy at 0 K (Hartree): -419.227404
Internal energy at 298.15 K (Hartree): -419.218044
Enthalpy at 298.15 K (Hartree): -419.2171
Free energy at 298.15 K (Hartree): -419.262346
Heat capacity at 298.15 K (cal/mol K): 33.603
Atomization energy at 0 K (kcal/mol): -1827.143683169
Atomization energy at 298.15 K (kcal/mol): -1838.1564661191
Atomization enthalpy at 298.15 K (kcal/mol): -1848.825374137
Atomization free energy at 298.15 K (kcal/mol): -1699.198990632