Molecule SMILES: OCC1COC1C1CC1
Rotational constants A, B, C (GHz): 2.77212, 1.05921, 0.83232
Dipole moment mu (Debye): 2.265
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1419.9919
Zero-point vibrational energy (Hartree): 0.182217
Internal energy at 0 K (Hartree): -424.182891
Internal energy at 298.15 K (Hartree): -424.173493
Enthalpy at 298.15 K (Hartree): -424.172548
Free energy at 298.15 K (Hartree): -424.218064
Heat capacity at 298.15 K (cal/mol K): 34.274
Atomization energy at 0 K (kcal/mol): -1959.743864977
Atomization energy at 298.15 K (kcal/mol): -1972.510535582
Atomization enthalpy at 298.15 K (kcal/mol): -1984.364808101
Atomization free energy at 298.15 K (kcal/mol): -1818.9333554131