Molecule SMILES: C1C=CC2C3OC3C12
Rotational constants A, B, C (GHz): 3.9439, 2.32337, 2.00724
Dipole moment mu (Debye): 1.6665
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 726.272
Zero-point vibrational energy (Hartree): 0.132446
Internal energy at 0 K (Hartree): -346.569326
Internal energy at 298.15 K (Hartree): -346.563452
Enthalpy at 298.15 K (Hartree): -346.562508
Free energy at 298.15 K (Hartree): -346.599064
Heat capacity at 298.15 K (cal/mol K): 24.018
Atomization energy at 0 K (kcal/mol): -1615.935448931
Atomization energy at 298.15 K (kcal/mol): -1626.4706975321
Atomization enthalpy at 298.15 K (kcal/mol): -1635.361245044
Atomization free energy at 298.15 K (kcal/mol): -1507.8394935731