Molecule SMILES: CCC1OC23CC(C2)C13
Rotational constants A, B, C (GHz): 4.20403, 1.125, 1.08439
Dipole moment mu (Debye): 1.4598
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1229.5437
Zero-point vibrational energy (Hartree): 0.182726
Internal energy at 0 K (Hartree): -386.954704
Internal energy at 298.15 K (Hartree): -386.946684
Enthalpy at 298.15 K (Hartree): -386.94574
Free energy at 298.15 K (Hartree): -386.987139
Heat capacity at 298.15 K (cal/mol K): 32.285
Atomization energy at 0 K (kcal/mol): -1953.230321557
Atomization energy at 298.15 K (kcal/mol): -1966.862327073
Atomization enthalpy at 298.15 K (kcal/mol): -1978.717227101
Atomization free energy at 298.15 K (kcal/mol): -1810.957716023