Molecule SMILES: OC1COCCC2CC12
Rotational constants A, B, C (GHz): 2.22557, 1.81243, 1.28977
Dipole moment mu (Debye): 2.0312
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1060.9407
Zero-point vibrational energy (Hartree): 0.185264
Internal energy at 0 K (Hartree): -424.213856
Internal energy at 298.15 K (Hartree): -424.20599
Enthalpy at 298.15 K (Hartree): -424.205046
Free energy at 298.15 K (Hartree): -424.245715
Heat capacity at 298.15 K (cal/mol K): 32.274
Atomization energy at 0 K (kcal/mol): -1979.1746811621
Atomization energy at 298.15 K (kcal/mol): -1992.902695555
Atomization enthalpy at 298.15 K (kcal/mol): -2004.757595583
Atomization free energy at 298.15 K (kcal/mol): -1836.284606772