Molecule SMILES: OC12C3CC4C(OC14)C23
Rotational constants A, B, C (GHz): 2.67553, 2.21562, 1.67179
Dipole moment mu (Debye): 2.9398
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 847.9548
Zero-point vibrational energy (Hartree): 0.138484
Internal energy at 0 K (Hartree): -421.78928
Internal energy at 298.15 K (Hartree): -421.783081
Enthalpy at 298.15 K (Hartree): -421.782137
Free energy at 298.15 K (Hartree): -421.819413
Heat capacity at 298.15 K (cal/mol K): 26.708
Atomization energy at 0 K (kcal/mol): -1713.4346598061
Atomization energy at 298.15 K (kcal/mol): -1724.6545207261
Atomization enthalpy at 298.15 K (kcal/mol): -1734.137436734
Atomization free energy at 298.15 K (kcal/mol): -1596.203428426