Molecule SMILES: COCC1OC2CC12C
Rotational constants A, B, C (GHz): 2.85228, 1.07244, 0.91654
Dipole moment mu (Debye): 1.3388
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1379.6838
Zero-point vibrational energy (Hartree): 0.180498
Internal energy at 0 K (Hartree): -424.172426
Internal energy at 298.15 K (Hartree): -424.162807
Enthalpy at 298.15 K (Hartree): -424.161863
Free energy at 298.15 K (Hartree): -424.207401
Heat capacity at 298.15 K (cal/mol K): 35.055
Atomization energy at 0 K (kcal/mol): -1953.176983292
Atomization energy at 298.15 K (kcal/mol): -1965.804974408
Atomization enthalpy at 298.15 K (kcal/mol): -1977.659874436
Atomization free energy at 298.15 K (kcal/mol): -1812.2422269461