Molecule SMILES: C1OC2C3CC=CC12O3
Rotational constants A, B, C (GHz): 3.10991, 1.77459, 1.57433
Dipole moment mu (Debye): 0.8138
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 902.1446
Zero-point vibrational energy (Hartree): 0.136547
Internal energy at 0 K (Hartree): -421.683741
Internal energy at 298.15 K (Hartree): -421.677117
Enthalpy at 298.15 K (Hartree): -421.676173
Free energy at 298.15 K (Hartree): -421.714305
Heat capacity at 298.15 K (cal/mol K): 27.773
Atomization energy at 0 K (kcal/mol): -1647.2079874551
Atomization energy at 298.15 K (kcal/mol): -1658.16115705
Atomization enthalpy at 298.15 K (kcal/mol): -1667.644073058
Atomization free energy at 298.15 K (kcal/mol): -1530.2472124541