Molecule SMILES: OC1C2C3CC2C13C=O
Rotational constants A, B, C (GHz): 2.32653, 1.80704, 1.23484
Dipole moment mu (Debye): 2.33
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1020.3192
Zero-point vibrational energy (Hartree): 0.135247
Internal energy at 0 K (Hartree): -421.751654
Internal energy at 298.15 K (Hartree): -421.743894
Enthalpy at 298.15 K (Hartree): -421.74295
Free energy at 298.15 K (Hartree): -421.784171
Heat capacity at 298.15 K (cal/mol K): 29.561
Atomization energy at 0 K (kcal/mol): -1689.824006172
Atomization energy at 298.15 K (kcal/mol): -1700.0643255431
Atomization enthalpy at 298.15 K (kcal/mol): -1709.547241551
Atomization free energy at 298.15 K (kcal/mol): -1574.0887562481