Molecule SMILES: C1OC2C=CC=CC=C12
Rotational constants A, B, C (GHz): 3.1884, 1.61422, 1.13281
Dipole moment mu (Debye): 1.469
Isotropic polarizability alpha (Bohr^3): 84.03
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.1733
Electronic spatial extent r2 (Bohr^2): 1049.5574
Zero-point vibrational energy (Hartree): 0.137987
Internal energy at 0 K (Hartree): -384.681521
Internal energy at 298.15 K (Hartree): -384.674539
Enthalpy at 298.15 K (Hartree): -384.673595
Free energy at 298.15 K (Hartree): -384.712771
Heat capacity at 298.15 K (cal/mol K): 27.931
Atomization energy at 0 K (kcal/mol): -1782.490770238
Atomization energy at 298.15 K (kcal/mol): -1793.2199191201
Atomization enthalpy at 298.15 K (kcal/mol): -1802.702835128
Atomization free energy at 298.15 K (kcal/mol): -1666.216490083