Molecule SMILES: CC(=O)C1CCC1
Rotational constants A, B, C (GHz): 5.28659, 1.8222, 1.57619
Dipole moment mu (Debye): 2.635
Isotropic polarizability alpha (Bohr^3): 64.78
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 836.4733
Zero-point vibrational energy (Hartree): 0.147702
Internal energy at 0 K (Hartree): -309.732528
Internal energy at 298.15 K (Hartree): -309.724906
Enthalpy at 298.15 K (Hartree): -309.723961
Free energy at 298.15 K (Hartree): -309.765172
Heat capacity at 298.15 K (cal/mol K): 27.004
Atomization energy at 0 K (kcal/mol): -1621.851603783
Atomization energy at 298.15 K (kcal/mol): -1632.177891887
Atomization enthalpy at 298.15 K (kcal/mol): -1641.661435404
Atomization free energy at 298.15 K (kcal/mol): -1511.335346212