Molecule SMILES: CCCC12OC3C1CC23
Rotational constants A, B, C (GHz): 3.81771, 1.02369, 0.93897
Dipole moment mu (Debye): 1.6055
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1358.3757
Zero-point vibrational energy (Hartree): 0.181789
Internal energy at 0 K (Hartree): -387.00781
Internal energy at 298.15 K (Hartree): -386.999314
Enthalpy at 298.15 K (Hartree): -386.99837
Free energy at 298.15 K (Hartree): -387.041419
Heat capacity at 298.15 K (cal/mol K): 32.747
Atomization energy at 0 K (kcal/mol): -1986.5548145111
Atomization energy at 298.15 K (kcal/mol): -1999.8881257431
Atomization enthalpy at 298.15 K (kcal/mol): -2011.743025771
Atomization free energy at 298.15 K (kcal/mol): -1845.0189045431