Molecule SMILES: CCC12OC1C1C(C)C21
Rotational constants A, B, C (GHz): 3.3499, 1.18597, 1.11948
Dipole moment mu (Debye): 1.8617
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1229.1147
Zero-point vibrational energy (Hartree): 0.180725
Internal energy at 0 K (Hartree): -387.016233
Internal energy at 298.15 K (Hartree): -387.00706
Enthalpy at 298.15 K (Hartree): -387.006116
Free energy at 298.15 K (Hartree): -387.0507
Heat capacity at 298.15 K (cal/mol K): 34.639
Atomization energy at 0 K (kcal/mol): -1991.8403228181
Atomization energy at 298.15 K (kcal/mol): -2004.7488104571
Atomization enthalpy at 298.15 K (kcal/mol): -2016.603710485
Atomization free energy at 298.15 K (kcal/mol): -1850.842815572