Molecule SMILES: COC1CCOC2CC12
Rotational constants A, B, C (GHz): 2.98772, 1.28487, 0.99731
Dipole moment mu (Debye): 1.7352
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1238.9006
Zero-point vibrational energy (Hartree): 0.183414
Internal energy at 0 K (Hartree): -424.201982
Internal energy at 298.15 K (Hartree): -424.193402
Enthalpy at 298.15 K (Hartree): -424.192457
Free energy at 298.15 K (Hartree): -424.23534
Heat capacity at 298.15 K (cal/mol K): 32.861
Atomization energy at 0 K (kcal/mol): -1971.723639296
Atomization energy at 298.15 K (kcal/mol): -1985.0036122631
Atomization enthalpy at 298.15 K (kcal/mol): -1996.857884782
Atomization free energy at 298.15 K (kcal/mol): -1829.774200897