Molecule SMILES: CC1=CC=CCOC1
Rotational constants A, B, C (GHz): 3.54705, 1.83249, 1.27519
Dipole moment mu (Debye): 1.0094
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 974.8652
Zero-point vibrational energy (Hartree): 0.154663
Internal energy at 0 K (Hartree): -347.809623
Internal energy at 298.15 K (Hartree): -347.801999
Enthalpy at 298.15 K (Hartree): -347.801055
Free energy at 298.15 K (Hartree): -347.841571
Heat capacity at 298.15 K (cal/mol K): 28.877
Atomization energy at 0 K (kcal/mol): -1766.38135919
Atomization energy at 298.15 K (kcal/mol): -1777.5955725291
Atomization enthalpy at 298.15 K (kcal/mol): -1787.672112051
Atomization free energy at 298.15 K (kcal/mol): -1646.30123695