Molecule SMILES: CCc1cc([nH]c1)OC
Rotational constants A, B, C (GHz): 3.38754, 0.95966, 0.78875
Dipole moment mu (Debye): 1.1852
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.1776
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1498.4172
Zero-point vibrational energy (Hartree): 0.170933
Internal energy at 0 K (Hartree): -403.180949
Internal energy at 298.15 K (Hartree): -403.171357
Enthalpy at 298.15 K (Hartree): -403.170413
Free energy at 298.15 K (Hartree): -403.215809
Heat capacity at 298.15 K (cal/mol K): 35.091
Atomization energy at 0 K (kcal/mol): -1946.596923918
Atomization energy at 298.15 K (kcal/mol): -1958.3533050331
Atomization enthalpy at 298.15 K (kcal/mol): -1969.615209056
Atomization free energy at 298.15 K (kcal/mol): -1812.223401676