Molecule SMILES: CC12C3C4C1OC4C23C
Rotational constants A, B, C (GHz): 2.46574, 1.97959, 1.60549
Dipole moment mu (Debye): 1.7571
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 945.097
Zero-point vibrational energy (Hartree): 0.15897
Internal energy at 0 K (Hartree): -385.81685
Internal energy at 298.15 K (Hartree): -385.809221
Enthalpy at 298.15 K (Hartree): -385.808277
Free energy at 298.15 K (Hartree): -385.84846
Heat capacity at 298.15 K (cal/mol K): 30.625
Atomization energy at 0 K (kcal/mol): -1867.068315785
Atomization energy at 298.15 K (kcal/mol): -1879.168571832
Atomization enthalpy at 298.15 K (kcal/mol): -1889.83747985
Atomization free energy at 298.15 K (kcal/mol): -1737.648977098