Molecule SMILES: O1CC23COC2CC13
Rotational constants A, B, C (GHz): 4.03931, 2.21479, 1.72353
Dipole moment mu (Debye): 1.0889
Isotropic polarizability alpha (Bohr^3): 63.98
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 767.0006
Zero-point vibrational energy (Hartree): 0.131672
Internal energy at 0 K (Hartree): -383.669018
Internal energy at 298.15 K (Hartree): -383.662814
Enthalpy at 298.15 K (Hartree): -383.66187
Free energy at 298.15 K (Hartree): -383.699231
Heat capacity at 298.15 K (cal/mol K): 24.394
Atomization energy at 0 K (kcal/mol): -1541.817223396
Atomization energy at 298.15 K (kcal/mol): -1552.144766518
Atomization enthalpy at 298.15 K (kcal/mol): -1561.03531403
Atomization free energy at 298.15 K (kcal/mol): -1433.763311141