Molecule SMILES: OC12C3C1C1C3C21O
Rotational constants A, B, C (GHz): 3.2382, 2.58109, 1.83573
Dipole moment mu (Debye): 0.1047
Isotropic polarizability alpha (Bohr^3): 60.25
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 726.9541
Zero-point vibrational energy (Hartree): 0.105752
Internal energy at 0 K (Hartree): -382.411172
Internal energy at 298.15 K (Hartree): -382.404694
Enthalpy at 298.15 K (Hartree): -382.40375
Free energy at 298.15 K (Hartree): -382.44125
Heat capacity at 298.15 K (cal/mol K): 26.301
Atomization energy at 0 K (kcal/mol): -1380.3591576961
Atomization energy at 298.15 K (kcal/mol): -1388.7376578641
Atomization enthalpy at 298.15 K (kcal/mol): -1396.442213366
Atomization free energy at 298.15 K (kcal/mol): -1285.591493498