Molecule SMILES: CCc1cc(c[nH]1)OC
Rotational constants A, B, C (GHz): 5.18025, 0.82219, 0.75701
Dipole moment mu (Debye): 2.335
Isotropic polarizability alpha (Bohr^3): 84.41
HOMO energy (Hartree): -0.1826
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1571.5668
Zero-point vibrational energy (Hartree): 0.17082
Internal energy at 0 K (Hartree): -403.179275
Internal energy at 298.15 K (Hartree): -403.169654
Enthalpy at 298.15 K (Hartree): -403.16871
Free energy at 298.15 K (Hartree): -403.214409
Heat capacity at 298.15 K (cal/mol K): 35.105
Atomization energy at 0 K (kcal/mol): -1945.5464738521
Atomization energy at 298.15 K (kcal/mol): -1957.284657206
Atomization enthalpy at 298.15 K (kcal/mol): -1968.546561229
Atomization free energy at 298.15 K (kcal/mol): -1811.344889076