Molecule SMILES: COC1OC2CCC1C2
Rotational constants A, B, C (GHz): 3.06294, 1.39533, 1.32573
Dipole moment mu (Debye): 0.8042
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 1091.59
Zero-point vibrational energy (Hartree): 0.185243
Internal energy at 0 K (Hartree): -424.23966
Internal energy at 298.15 K (Hartree): -424.231815
Enthalpy at 298.15 K (Hartree): -424.23087
Free energy at 298.15 K (Hartree): -424.272012
Heat capacity at 298.15 K (cal/mol K): 31.054
Atomization energy at 0 K (kcal/mol): -1995.3669233981
Atomization energy at 298.15 K (kcal/mol): -2009.10811548
Atomization enthalpy at 298.15 K (kcal/mol): -2020.962387999
Atomization free energy at 298.15 K (kcal/mol): -1852.786210945