Molecule SMILES: OC12C3CC3C3C1CC23
Rotational constants A, B, C (GHz): 2.9196, 1.96312, 1.48389
Dipole moment mu (Debye): 1.5317
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 927.6838
Zero-point vibrational energy (Hartree): 0.161421
Internal energy at 0 K (Hartree): -385.826947
Internal energy at 298.15 K (Hartree): -385.820222
Enthalpy at 298.15 K (Hartree): -385.819278
Free energy at 298.15 K (Hartree): -385.857437
Heat capacity at 298.15 K (cal/mol K): 29.148
Atomization energy at 0 K (kcal/mol): -1873.4042741581
Atomization energy at 298.15 K (kcal/mol): -1886.0717983411
Atomization enthalpy at 298.15 K (kcal/mol): -1896.740706359
Atomization free energy at 298.15 K (kcal/mol): -1743.2821253911