Molecule SMILES: OC1(C2CC2)C2COC12
Rotational constants A, B, C (GHz): 4.23768, 1.10987, 1.08993
Dipole moment mu (Debye): 1.5369
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1185.2598
Zero-point vibrational energy (Hartree): 0.159031
Internal energy at 0 K (Hartree): -422.95797
Internal energy at 298.15 K (Hartree): -422.949909
Enthalpy at 298.15 K (Hartree): -422.948965
Free energy at 298.15 K (Hartree): -422.990579
Heat capacity at 298.15 K (cal/mol K): 31.768
Atomization energy at 0 K (kcal/mol): -1818.9465331021
Atomization energy at 298.15 K (kcal/mol): -1830.7750777521
Atomization enthalpy at 298.15 K (kcal/mol): -1841.44398577
Atomization free energy at 298.15 K (kcal/mol): -1689.8980522341