Molecule SMILES: C1OC23CC4C(C2)C4C13
Rotational constants A, B, C (GHz): 3.28963, 1.82145, 1.7178
Dipole moment mu (Debye): 1.8653
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 879.8784
Zero-point vibrational energy (Hartree): 0.163468
Internal energy at 0 K (Hartree): -385.839954
Internal energy at 298.15 K (Hartree): -385.833977
Enthalpy at 298.15 K (Hartree): -385.833032
Free energy at 298.15 K (Hartree): -385.869791
Heat capacity at 298.15 K (cal/mol K): 26.777
Atomization energy at 0 K (kcal/mol): -1881.566283721
Atomization energy at 298.15 K (kcal/mol): -1894.7031846361
Atomization enthalpy at 298.15 K (kcal/mol): -1905.371465145
Atomization free energy at 298.15 K (kcal/mol): -1751.034371577