Molecule SMILES: CCC12C3CC1OC23C
Rotational constants A, B, C (GHz): 2.51269, 1.47932, 1.18641
Dipole moment mu (Debye): 1.845
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1165.3553
Zero-point vibrational energy (Hartree): 0.181706
Internal energy at 0 K (Hartree): -387.038901
Internal energy at 298.15 K (Hartree): -387.030096
Enthalpy at 298.15 K (Hartree): -387.029152
Free energy at 298.15 K (Hartree): -387.072289
Heat capacity at 298.15 K (cal/mol K): 33.868
Atomization energy at 0 K (kcal/mol): -2006.0646968301
Atomization energy at 298.15 K (kcal/mol): -2019.2041077811
Atomization enthalpy at 298.15 K (kcal/mol): -2031.059007809
Atomization free energy at 298.15 K (kcal/mol): -1864.3901073731