Molecule SMILES: CCC1(CC1O)OC=O
Rotational constants A, B, C (GHz): 1.97262, 1.26348, 0.94217
Dipole moment mu (Debye): 4.3403
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1314.8717
Zero-point vibrational energy (Hartree): 0.155964
Internal energy at 0 K (Hartree): -460.166366
Internal energy at 298.15 K (Hartree): -460.15644
Enthalpy at 298.15 K (Hartree): -460.155496
Free energy at 298.15 K (Hartree): -460.201405
Heat capacity at 298.15 K (cal/mol K): 35.734
Atomization energy at 0 K (kcal/mol): -1813.0410459031
Atomization energy at 298.15 K (kcal/mol): -1823.698658759
Atomization enthalpy at 298.15 K (kcal/mol): -1834.3675667771
Atomization free energy at 298.15 K (kcal/mol): -1685.2613882331