Molecule SMILES: C1OC23COC4C2CC134
Rotational constants A, B, C (GHz): 2.89068, 2.19109, 1.67305
Dipole moment mu (Debye): 0.9671
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 840.3861
Zero-point vibrational energy (Hartree): 0.137609
Internal energy at 0 K (Hartree): -421.689382
Internal energy at 298.15 K (Hartree): -421.683247
Enthalpy at 298.15 K (Hartree): -421.682303
Free energy at 298.15 K (Hartree): -421.719444
Heat capacity at 298.15 K (cal/mol K): 26.227
Atomization energy at 0 K (kcal/mol): -1650.7477657241
Atomization energy at 298.15 K (kcal/mol): -1662.00778722
Atomization enthalpy at 298.15 K (kcal/mol): -1671.490703228
Atomization free energy at 298.15 K (kcal/mol): -1533.471981205