Molecule SMILES: CCC12CC3OC1C3O2
Rotational constants A, B, C (GHz): 3.59836, 1.36398, 1.31706
Dipole moment mu (Debye): 0.5662
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1053.7648
Zero-point vibrational energy (Hartree): 0.159856
Internal energy at 0 K (Hartree): -422.98022
Internal energy at 298.15 K (Hartree): -422.972802
Enthalpy at 298.15 K (Hartree): -422.971858
Free energy at 298.15 K (Hartree): -423.012103
Heat capacity at 298.15 K (cal/mol K): 29.811
Atomization energy at 0 K (kcal/mol): -1832.908608352
Atomization energy at 298.15 K (kcal/mol): -1845.1406412891
Atomization enthalpy at 298.15 K (kcal/mol): -1855.809549307
Atomization free energy at 298.15 K (kcal/mol): -1703.4045559501