Molecule SMILES: CCC12C3CC1COC23
Rotational constants A, B, C (GHz): 2.65612, 1.51235, 1.34814
Dipole moment mu (Debye): 1.7518
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1085.8371
Zero-point vibrational energy (Hartree): 0.184006
Internal energy at 0 K (Hartree): -387.066966
Internal energy at 298.15 K (Hartree): -387.058946
Enthalpy at 298.15 K (Hartree): -387.058002
Free energy at 298.15 K (Hartree): -387.099582
Heat capacity at 298.15 K (cal/mol K): 31.629
Atomization energy at 0 K (kcal/mol): -2023.675736915
Atomization energy at 298.15 K (kcal/mol): -2037.3077424311
Atomization enthalpy at 298.15 K (kcal/mol): -2049.162642459
Atomization free energy at 298.15 K (kcal/mol): -1881.5167105101