Molecule SMILES: C1CC23OC4C2C(=C1)C34
Rotational constants A, B, C (GHz): 2.36175, 1.9857, 1.1601
Dipole moment mu (Debye): 2.5502
Isotropic polarizability alpha (Bohr^3): 81.0
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1032.9106
Zero-point vibrational energy (Hartree): 0.136838
Internal energy at 0 K (Hartree): -384.690011
Internal energy at 298.15 K (Hartree): -384.682567
Enthalpy at 298.15 K (Hartree): -384.681623
Free energy at 298.15 K (Hartree): -384.722327
Heat capacity at 298.15 K (cal/mol K): 28.856
Atomization energy at 0 K (kcal/mol): -1787.8183216481
Atomization energy at 298.15 K (kcal/mol): -1798.257561372
Atomization enthalpy at 298.15 K (kcal/mol): -1807.74047738
Atomization free energy at 298.15 K (kcal/mol): -1672.212966087