Molecule SMILES: CC1=CC2OC3C2CC13
Rotational constants A, B, C (GHz): 2.95763, 1.75421, 1.48123
Dipole moment mu (Debye): 1.6923
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 967.4368
Zero-point vibrational energy (Hartree): 0.16125
Internal energy at 0 K (Hartree): -385.857612
Internal energy at 298.15 K (Hartree): -385.850689
Enthalpy at 298.15 K (Hartree): -385.849745
Free energy at 298.15 K (Hartree): -385.888554
Heat capacity at 298.15 K (cal/mol K): 28.956
Atomization energy at 0 K (kcal/mol): -1892.6468376431
Atomization energy at 298.15 K (kcal/mol): -1905.190115044
Atomization enthalpy at 298.15 K (kcal/mol): -1915.859023062
Atomization free energy at 298.15 K (kcal/mol): -1762.808322944