Molecule SMILES: CCCC1(C)CC(=O)O1
Rotational constants A, B, C (GHz): 2.95985, 0.94122, 0.83648
Dipole moment mu (Debye): 4.2524
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1482.2201
Zero-point vibrational energy (Hartree): 0.180706
Internal energy at 0 K (Hartree): -424.274696
Internal energy at 298.15 K (Hartree): -424.264938
Enthalpy at 298.15 K (Hartree): -424.263994
Free energy at 298.15 K (Hartree): -424.309709
Heat capacity at 298.15 K (cal/mol K): 36.006
Atomization energy at 0 K (kcal/mol): -2017.3523287221
Atomization energy at 298.15 K (kcal/mol): -2029.8930960871
Atomization enthalpy at 298.15 K (kcal/mol): -2041.7479961151
Atomization free energy at 298.15 K (kcal/mol): -1876.4414177181