Molecule SMILES: CCc1cc[nH]c1OC
Rotational constants A, B, C (GHz): 2.03897, 1.48646, 0.94397
Dipole moment mu (Debye): 2.0512
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.1903
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1304.3518
Zero-point vibrational energy (Hartree): 0.17072
Internal energy at 0 K (Hartree): -403.177155
Internal energy at 298.15 K (Hartree): -403.167468
Enthalpy at 298.15 K (Hartree): -403.166524
Free energy at 298.15 K (Hartree): -403.212403
Heat capacity at 298.15 K (cal/mol K): 34.975
Atomization energy at 0 K (kcal/mol): -1944.2161547721
Atomization energy at 298.15 K (kcal/mol): -1955.912922532
Atomization enthalpy at 298.15 K (kcal/mol): -1967.174826555
Atomization free energy at 298.15 K (kcal/mol): -1810.086106022