Molecule SMILES: CCCC(=O)C1(CC1)C
Rotational constants A, B, C (GHz): 3.41066, 0.85889, 0.73802
Dipole moment mu (Debye): 2.5016
Isotropic polarizability alpha (Bohr^3): 87.29
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1645.8094
Zero-point vibrational energy (Hartree): 0.203401
Internal energy at 0 K (Hartree): -388.313855
Internal energy at 298.15 K (Hartree): -388.303312
Enthalpy at 298.15 K (Hartree): -388.302368
Free energy at 298.15 K (Hartree): -388.350218
Heat capacity at 298.15 K (cal/mol K): 38.606
Atomization energy at 0 K (kcal/mol): -2178.258186502
Atomization energy at 298.15 K (kcal/mol): -2192.0840922991
Atomization enthalpy at 298.15 K (kcal/mol): -2205.124984337
Atomization free energy at 298.15 K (kcal/mol): -2025.079474548