Molecule SMILES: C1C2OCC3CC=C1C23
Rotational constants A, B, C (GHz): 2.58904, 2.2449, 1.55958
Dipole moment mu (Debye): 1.1121
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 904.3839
Zero-point vibrational energy (Hartree): 0.162622
Internal energy at 0 K (Hartree): -385.871127
Internal energy at 298.15 K (Hartree): -385.864567
Enthalpy at 298.15 K (Hartree): -385.863623
Free energy at 298.15 K (Hartree): -385.901814
Heat capacity at 298.15 K (cal/mol K): 27.464
Atomization energy at 0 K (kcal/mol): -1901.1276217781
Atomization energy at 298.15 K (kcal/mol): -1913.898684946
Atomization enthalpy at 298.15 K (kcal/mol): -1924.567592964
Atomization free energy at 298.15 K (kcal/mol): -1771.129092284