Molecule SMILES: COCC1CC11CCO1
Rotational constants A, B, C (GHz): 4.57342, 0.76969, 0.7263
Dipole moment mu (Debye): 2.4309
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1631.4054
Zero-point vibrational energy (Hartree): 0.180907
Internal energy at 0 K (Hartree): -424.174864
Internal energy at 298.15 K (Hartree): -424.165259
Enthalpy at 298.15 K (Hartree): -424.164315
Free energy at 298.15 K (Hartree): -424.210322
Heat capacity at 298.15 K (cal/mol K): 34.429
Atomization energy at 0 K (kcal/mol): -1954.7068502341
Atomization energy at 298.15 K (kcal/mol): -1967.3436264761
Atomization enthalpy at 298.15 K (kcal/mol): -1979.198526504
Atomization free energy at 298.15 K (kcal/mol): -1814.0751807351