Molecule SMILES: C1C2C3C4C3C1COC24
Rotational constants A, B, C (GHz): 2.76466, 2.1932, 2.0049
Dipole moment mu (Debye): 1.5489
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 823.2935
Zero-point vibrational energy (Hartree): 0.164358
Internal energy at 0 K (Hartree): -385.8769
Internal energy at 298.15 K (Hartree): -385.871131
Enthalpy at 298.15 K (Hartree): -385.870186
Free energy at 298.15 K (Hartree): -385.906574
Heat capacity at 298.15 K (cal/mol K): 25.887
Atomization energy at 0 K (kcal/mol): -1904.750231235
Atomization energy at 298.15 K (kcal/mol): -1918.0176540221
Atomization enthalpy at 298.15 K (kcal/mol): -1928.685934531
Atomization free energy at 298.15 K (kcal/mol): -1774.1160351241