Molecule SMILES: C1C2CC34COC3C2C14
Rotational constants A, B, C (GHz): 3.64111, 1.69891, 1.60908
Dipole moment mu (Debye): 1.8812
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 907.4081
Zero-point vibrational energy (Hartree): 0.162626
Internal energy at 0 K (Hartree): -385.802623
Internal energy at 298.15 K (Hartree): -385.796561
Enthalpy at 298.15 K (Hartree): -385.795617
Free energy at 298.15 K (Hartree): -385.832599
Heat capacity at 298.15 K (cal/mol K): 26.732
Atomization energy at 0 K (kcal/mol): -1858.140745242
Atomization energy at 298.15 K (kcal/mol): -1871.2243078921
Atomization enthalpy at 298.15 K (kcal/mol): -1881.89321591
Atomization free energy at 298.15 K (kcal/mol): -1727.6960568491