Molecule SMILES: C1OC23C4CC2C(C4)C13
Rotational constants A, B, C (GHz): 3.30625, 1.87066, 1.60632
Dipole moment mu (Debye): 1.5464
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 897.1143
Zero-point vibrational energy (Hartree): 0.162628
Internal energy at 0 K (Hartree): -385.797231
Internal energy at 298.15 K (Hartree): -385.791162
Enthalpy at 298.15 K (Hartree): -385.790218
Free energy at 298.15 K (Hartree): -385.827182
Heat capacity at 298.15 K (cal/mol K): 26.912
Atomization energy at 0 K (kcal/mol): -1854.7572167141
Atomization energy at 298.15 K (kcal/mol): -1867.8363868011
Atomization enthalpy at 298.15 K (kcal/mol): -1878.505294819
Atomization free energy at 298.15 K (kcal/mol): -1724.2968405961