Molecule SMILES: CCCCC12CC1OC2
Rotational constants A, B, C (GHz): 4.72119, 0.66706, 0.6428
Dipole moment mu (Debye): 1.9816
Isotropic polarizability alpha (Bohr^3): 86.29
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1845.7804
Zero-point vibrational energy (Hartree): 0.204912
Internal energy at 0 K (Hartree): -388.253393
Internal energy at 298.15 K (Hartree): -388.243699
Enthalpy at 298.15 K (Hartree): -388.242755
Free energy at 298.15 K (Hartree): -388.288805
Heat capacity at 298.15 K (cal/mol K): 35.934
Atomization energy at 0 K (kcal/mol): -2140.3177373441
Atomization energy at 298.15 K (kcal/mol): -2154.6763982821
Atomization enthalpy at 298.15 K (kcal/mol): -2167.71729032
Atomization free energy at 298.15 K (kcal/mol): -1986.5422643311