Molecule SMILES: CCC1OC(=O)C1(C)C
Rotational constants A, B, C (GHz): 2.37461, 1.23507, 1.02921
Dipole moment mu (Debye): 4.1114
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1297.8864
Zero-point vibrational energy (Hartree): 0.180413
Internal energy at 0 K (Hartree): -424.273526
Internal energy at 298.15 K (Hartree): -424.263426
Enthalpy at 298.15 K (Hartree): -424.262482
Free energy at 298.15 K (Hartree): -424.308478
Heat capacity at 298.15 K (cal/mol K): 36.696
Atomization energy at 0 K (kcal/mol): -2016.6181431921
Atomization energy at 298.15 K (kcal/mol): -2028.944302479
Atomization enthalpy at 298.15 K (kcal/mol): -2040.799202507
Atomization free energy at 298.15 K (kcal/mol): -1875.668954139