Molecule SMILES: CC(C=O)C1CC1
Rotational constants A, B, C (GHz): 3.92383, 1.93672, 1.42478
Dipole moment mu (Debye): 2.7391
Isotropic polarizability alpha (Bohr^3): 64.92
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 873.4012
Zero-point vibrational energy (Hartree): 0.146661
Internal energy at 0 K (Hartree): -309.717869
Internal energy at 298.15 K (Hartree): -309.709909
Enthalpy at 298.15 K (Hartree): -309.708964
Free energy at 298.15 K (Hartree): -309.750647
Heat capacity at 298.15 K (cal/mol K): 28.11
Atomization energy at 0 K (kcal/mol): -1612.652949352
Atomization energy at 298.15 K (kcal/mol): -1622.767139414
Atomization enthalpy at 298.15 K (kcal/mol): -1632.250682931
Atomization free energy at 298.15 K (kcal/mol): -1502.220777987