Molecule SMILES: CCC1(CC)CC1C=O
Rotational constants A, B, C (GHz): 2.06225, 1.08301, 0.92006
Dipole moment mu (Debye): 3.4126
Isotropic polarizability alpha (Bohr^3): 87.76
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1444.449
Zero-point vibrational energy (Hartree): 0.203475
Internal energy at 0 K (Hartree): -388.301333
Internal energy at 298.15 K (Hartree): -388.290796
Enthalpy at 298.15 K (Hartree): -388.289852
Free energy at 298.15 K (Hartree): -388.337166
Heat capacity at 298.15 K (cal/mol K): 38.585
Atomization energy at 0 K (kcal/mol): -2170.4005188041
Atomization energy at 298.15 K (kcal/mol): -2184.2301896551
Atomization enthalpy at 298.15 K (kcal/mol): -2197.271081693
Atomization free energy at 298.15 K (kcal/mol): -2016.8892270801