Molecule SMILES: C1C2CC3C4OC3C2C14
Rotational constants A, B, C (GHz): 3.10248, 2.10282, 1.78065
Dipole moment mu (Debye): 1.7912
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 844.3141
Zero-point vibrational energy (Hartree): 0.164282
Internal energy at 0 K (Hartree): -385.867591
Internal energy at 298.15 K (Hartree): -385.861961
Enthalpy at 298.15 K (Hartree): -385.861017
Free energy at 298.15 K (Hartree): -385.897188
Heat capacity at 298.15 K (cal/mol K): 25.45
Atomization energy at 0 K (kcal/mol): -1898.9087499541
Atomization energy at 298.15 K (kcal/mol): -1912.2633964921
Atomization enthalpy at 298.15 K (kcal/mol): -1922.93230451
Atomization free energy at 298.15 K (kcal/mol): -1768.2262356501