Molecule SMILES: CCCC12CC1OCO2
Rotational constants A, B, C (GHz): 4.04751, 0.92838, 0.85301
Dipole moment mu (Debye): 1.0669
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1445.1206
Zero-point vibrational energy (Hartree): 0.182059
Internal energy at 0 K (Hartree): -424.209513
Internal energy at 298.15 K (Hartree): -424.200502
Enthalpy at 298.15 K (Hartree): -424.199558
Free energy at 298.15 K (Hartree): -424.243644
Heat capacity at 298.15 K (cal/mol K): 33.77
Atomization energy at 0 K (kcal/mol): -1976.4494095751
Atomization energy at 298.15 K (kcal/mol): -1989.4589261631
Atomization enthalpy at 298.15 K (kcal/mol): -2001.3138261911
Atomization free energy at 298.15 K (kcal/mol): -1834.9850356331