Molecule SMILES: CCc1cc(oc1)CC
Rotational constants A, B, C (GHz): 4.55151, 0.82531, 0.75489
Dipole moment mu (Debye): 0.5789
Isotropic polarizability alpha (Bohr^3): 87.27
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1613.8923
Zero-point vibrational energy (Hartree): 0.182303
Internal energy at 0 K (Hartree): -387.137867
Internal energy at 298.15 K (Hartree): -387.128249
Enthalpy at 298.15 K (Hartree): -387.127305
Free energy at 298.15 K (Hartree): -387.173224
Heat capacity at 298.15 K (cal/mol K): 34.993
Atomization energy at 0 K (kcal/mol): -2068.1667525241
Atomization energy at 298.15 K (kcal/mol): -2080.7959986581
Atomization enthalpy at 298.15 K (kcal/mol): -2092.650898686
Atomization free energy at 298.15 K (kcal/mol): -1927.7277282881