Molecule SMILES: CCc1c[nH]cc1OC
Rotational constants A, B, C (GHz): 1.93579, 1.61466, 0.94111
Dipole moment mu (Debye): 2.3592
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.1878
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1291.4121
Zero-point vibrational energy (Hartree): 0.171071
Internal energy at 0 K (Hartree): -403.177695
Internal energy at 298.15 K (Hartree): -403.168164
Enthalpy at 298.15 K (Hartree): -403.16722
Free energy at 298.15 K (Hartree): -403.212173
Heat capacity at 298.15 K (cal/mol K): 35.102
Atomization energy at 0 K (kcal/mol): -1944.5550096321
Atomization energy at 298.15 K (kcal/mol): -1956.3496687961
Atomization enthalpy at 298.15 K (kcal/mol): -1967.611572819
Atomization free energy at 298.15 K (kcal/mol): -1809.941778952