Molecule SMILES: C1C2CC3=CCOC1C23
Rotational constants A, B, C (GHz): 2.94064, 1.96711, 1.43165
Dipole moment mu (Debye): 1.3204
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 938.9815
Zero-point vibrational energy (Hartree): 0.161957
Internal energy at 0 K (Hartree): -385.849358
Internal energy at 298.15 K (Hartree): -385.842643
Enthalpy at 298.15 K (Hartree): -385.841699
Free energy at 298.15 K (Hartree): -385.880109
Heat capacity at 298.15 K (cal/mol K): 28.241
Atomization energy at 0 K (kcal/mol): -1887.4673783571
Atomization energy at 298.15 K (kcal/mol): -1900.1411776301
Atomization enthalpy at 298.15 K (kcal/mol): -1910.810085648
Atomization free energy at 298.15 K (kcal/mol): -1757.5090094391