Molecule SMILES: CC(C)C1(O)CCC1=O
Rotational constants A, B, C (GHz): 2.02912, 1.45393, 1.35258
Dipole moment mu (Debye): 1.8971
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1142.2889
Zero-point vibrational energy (Hartree): 0.179591
Internal energy at 0 K (Hartree): -424.23899
Internal energy at 298.15 K (Hartree): -424.228913
Enthalpy at 298.15 K (Hartree): -424.227969
Free energy at 298.15 K (Hartree): -424.273775
Heat capacity at 298.15 K (cal/mol K): 37.617
Atomization energy at 0 K (kcal/mol): -1994.9464923681
Atomization energy at 298.15 K (kcal/mol): -2007.287084362
Atomization enthalpy at 298.15 K (kcal/mol): -2019.14198439
Atomization free energy at 298.15 K (kcal/mol): -1853.892509312