Molecule SMILES: CC12CC1OCCOC2
Rotational constants A, B, C (GHz): 2.43369, 1.65051, 1.22534
Dipole moment mu (Debye): 0.3761
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1101.237
Zero-point vibrational energy (Hartree): 0.1836
Internal energy at 0 K (Hartree): -424.208498
Internal energy at 298.15 K (Hartree): -424.200253
Enthalpy at 298.15 K (Hartree): -424.199309
Free energy at 298.15 K (Hartree): -424.240741
Heat capacity at 298.15 K (cal/mol K): 32.966
Atomization energy at 0 K (kcal/mol): -1975.8124879401
Atomization energy at 298.15 K (kcal/mol): -1989.302676422
Atomization enthalpy at 298.15 K (kcal/mol): -2001.1575764501
Atomization free energy at 298.15 K (kcal/mol): -1833.163377006