Molecule SMILES: CC1OCOC2CCC12
Rotational constants A, B, C (GHz): 2.42873, 1.75467, 1.18093
Dipole moment mu (Debye): 1.7766
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3347
Electronic spatial extent r2 (Bohr^2): 1101.8814
Zero-point vibrational energy (Hartree): 0.184339
Internal energy at 0 K (Hartree): -424.22433
Internal energy at 298.15 K (Hartree): -424.216341
Enthalpy at 298.15 K (Hartree): -424.215397
Free energy at 298.15 K (Hartree): -424.256576
Heat capacity at 298.15 K (cal/mol K): 31.741
Atomization energy at 0 K (kcal/mol): -1985.7472104281
Atomization energy at 298.15 K (kcal/mol): -1999.3980412141
Atomization enthalpy at 298.15 K (kcal/mol): -2011.252941242
Atomization free energy at 298.15 K (kcal/mol): -1843.0999820211