Molecule SMILES: CC1(CCC1)OCC=O
Rotational constants A, B, C (GHz): 3.77419, 0.7974, 0.76026
Dipole moment mu (Debye): 3.0198
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1570.0439
Zero-point vibrational energy (Hartree): 0.179335
Internal energy at 0 K (Hartree): -424.21847
Internal energy at 298.15 K (Hartree): -424.208513
Enthalpy at 298.15 K (Hartree): -424.207569
Free energy at 298.15 K (Hartree): -424.254506
Heat capacity at 298.15 K (cal/mol K): 35.815
Atomization energy at 0 K (kcal/mol): -1982.0700076881
Atomization energy at 298.15 K (kcal/mol): -1994.485900762
Atomization enthalpy at 298.15 K (kcal/mol): -2006.34080079
Atomization free energy at 298.15 K (kcal/mol): -1841.8010383911