Molecule SMILES: CCCC12CC1OCC2
Rotational constants A, B, C (GHz): 3.9884, 0.88133, 0.81509
Dipole moment mu (Debye): 1.5099
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1524.7976
Zero-point vibrational energy (Hartree): 0.20631
Internal energy at 0 K (Hartree): -388.288083
Internal energy at 298.15 K (Hartree): -388.278858
Enthalpy at 298.15 K (Hartree): -388.277913
Free energy at 298.15 K (Hartree): -388.322393
Heat capacity at 298.15 K (cal/mol K): 35.18
Atomization energy at 0 K (kcal/mol): -2162.086024554
Atomization energy at 298.15 K (kcal/mol): -2176.7389872131
Atomization enthalpy at 298.15 K (kcal/mol): -2189.779251742
Atomization free energy at 298.15 K (kcal/mol): -2007.619036623