Molecule SMILES: CCC1CC2C3OC3C12
Rotational constants A, B, C (GHz): 3.26366, 1.26748, 1.15555
Dipole moment mu (Debye): 1.6642
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1173.2968
Zero-point vibrational energy (Hartree): 0.182835
Internal energy at 0 K (Hartree): -387.030894
Internal energy at 298.15 K (Hartree): -387.022777
Enthalpy at 298.15 K (Hartree): -387.021833
Free energy at 298.15 K (Hartree): -387.06355
Heat capacity at 298.15 K (cal/mol K): 32.149
Atomization energy at 0 K (kcal/mol): -2001.0402322671
Atomization energy at 298.15 K (kcal/mol): -2014.6113694101
Atomization enthalpy at 298.15 K (kcal/mol): -2026.466269438
Atomization free energy at 298.15 K (kcal/mol): -1858.9063062221