Molecule SMILES: OC1COCC11CC1
Rotational constants A, B, C (GHz): 3.03236, 2.07121, 1.54219
Dipole moment mu (Debye): 1.2874
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 876.2324
Zero-point vibrational energy (Hartree): 0.154783
Internal energy at 0 K (Hartree): -384.923933
Internal energy at 298.15 K (Hartree): -384.916471
Enthalpy at 298.15 K (Hartree): -384.915526
Free energy at 298.15 K (Hartree): -384.95587
Heat capacity at 298.15 K (cal/mol K): 28.774
Atomization energy at 0 K (kcal/mol): -1701.436060217
Atomization energy at 298.15 K (kcal/mol): -1712.751302505
Atomization enthalpy at 298.15 K (kcal/mol): -1722.827214518
Atomization free energy at 298.15 K (kcal/mol): -1581.093011706