Molecule SMILES: CCCC12CCC1C2O
Rotational constants A, B, C (GHz): 3.02519, 0.9456, 0.85721
Dipole moment mu (Debye): 1.2174
Isotropic polarizability alpha (Bohr^3): 86.41
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1500.4957
Zero-point vibrational energy (Hartree): 0.205191
Internal energy at 0 K (Hartree): -388.266509
Internal energy at 298.15 K (Hartree): -388.256713
Enthalpy at 298.15 K (Hartree): -388.255769
Free energy at 298.15 K (Hartree): -388.301377
Heat capacity at 298.15 K (cal/mol K): 36.937
Atomization energy at 0 K (kcal/mol): -2148.548145388
Atomization energy at 298.15 K (kcal/mol): -2162.8428004081
Atomization enthalpy at 298.15 K (kcal/mol): -2175.883692446
Atomization free energy at 298.15 K (kcal/mol): -1994.4313074791