Molecule SMILES: C1OC23CC4C2CCC134
Rotational constants A, B, C (GHz): 2.76244, 2.14463, 1.65825
Dipole moment mu (Debye): 1.7042
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 886.3147
Zero-point vibrational energy (Hartree): 0.161604
Internal energy at 0 K (Hartree): -385.769924
Internal energy at 298.15 K (Hartree): -385.763511
Enthalpy at 298.15 K (Hartree): -385.762567
Free energy at 298.15 K (Hartree): -385.800197
Heat capacity at 298.15 K (cal/mol K): 27.819
Atomization energy at 0 K (kcal/mol): -1837.6218284511
Atomization energy at 298.15 K (kcal/mol): -1850.4851354421
Atomization enthalpy at 298.15 K (kcal/mol): -1861.15404346
Atomization free energy at 298.15 K (kcal/mol): -1707.3635102311