Molecule SMILES: C1C2CC34COC3C1C24
Rotational constants A, B, C (GHz): 3.36076, 1.85399, 1.4724
Dipole moment mu (Debye): 1.9
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 923.7625
Zero-point vibrational energy (Hartree): 0.162003
Internal energy at 0 K (Hartree): -385.816842
Internal energy at 298.15 K (Hartree): -385.810466
Enthalpy at 298.15 K (Hartree): -385.809522
Free energy at 298.15 K (Hartree): -385.847169
Heat capacity at 298.15 K (cal/mol K): 27.264
Atomization energy at 0 K (kcal/mol): -1867.0632957131
Atomization energy at 298.15 K (kcal/mol): -1879.9498205371
Atomization enthalpy at 298.15 K (kcal/mol): -1890.618728555
Atomization free energy at 298.15 K (kcal/mol): -1736.8388629791