Molecule SMILES: CC12CCCC1C2O
Rotational constants A, B, C (GHz): 2.62033, 2.13448, 1.73147
Dipole moment mu (Debye): 1.2431
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 894.1393
Zero-point vibrational energy (Hartree): 0.178157
Internal energy at 0 K (Hartree): -349.008232
Internal energy at 298.15 K (Hartree): -349.000254
Enthalpy at 298.15 K (Hartree): -348.99931
Free energy at 298.15 K (Hartree): -349.039887
Heat capacity at 298.15 K (cal/mol K): 31.214
Atomization energy at 0 K (kcal/mol): -1890.6676742571
Atomization energy at 298.15 K (kcal/mol): -1903.4368548981
Atomization enthalpy at 298.15 K (kcal/mol): -1914.69938643
Atomization free energy at 298.15 K (kcal/mol): -1757.0327301081