Molecule SMILES: C1CC1C1COCCO1
Rotational constants A, B, C (GHz): 3.77152, 1.05363, 0.88215
Dipole moment mu (Debye): 0.3251
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0925
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1354.87
Zero-point vibrational energy (Hartree): 0.184085
Internal energy at 0 K (Hartree): -424.208528
Internal energy at 298.15 K (Hartree): -424.200232
Enthalpy at 298.15 K (Hartree): -424.199288
Free energy at 298.15 K (Hartree): -424.241763
Heat capacity at 298.15 K (cal/mol K): 32.118
Atomization energy at 0 K (kcal/mol): -1975.8313132101
Atomization energy at 298.15 K (kcal/mol): -1989.2894987331
Atomization enthalpy at 298.15 K (kcal/mol): -2001.1443987611
Atomization free energy at 298.15 K (kcal/mol): -1833.804691204