Molecule SMILES: C1COCC=CC=C1
Rotational constants A, B, C (GHz): 2.64426, 2.51151, 1.50144
Dipole moment mu (Debye): 1.1307
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 877.5218
Zero-point vibrational energy (Hartree): 0.155894
Internal energy at 0 K (Hartree): -347.800239
Internal energy at 298.15 K (Hartree): -347.793203
Enthalpy at 298.15 K (Hartree): -347.792259
Free energy at 298.15 K (Hartree): -347.831161
Heat capacity at 298.15 K (cal/mol K): 27.739
Atomization energy at 0 K (kcal/mol): -1760.492814734
Atomization energy at 298.15 K (kcal/mol): -1772.0760033651
Atomization enthalpy at 298.15 K (kcal/mol): -1782.152542887
Atomization free energy at 298.15 K (kcal/mol): -1639.7688682601