Molecule SMILES: CCCC1(CC(=O)C1)C
Rotational constants A, B, C (GHz): 3.40067, 0.81967, 0.77036
Dipole moment mu (Debye): 3.0311
Isotropic polarizability alpha (Bohr^3): 86.5
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1605.2315
Zero-point vibrational energy (Hartree): 0.203037
Internal energy at 0 K (Hartree): -388.31356
Internal energy at 298.15 K (Hartree): -388.303292
Enthalpy at 298.15 K (Hartree): -388.302348
Free energy at 298.15 K (Hartree): -388.349394
Heat capacity at 298.15 K (cal/mol K): 38.28
Atomization energy at 0 K (kcal/mol): -2178.0730713471
Atomization energy at 298.15 K (kcal/mol): -2192.0715421191
Atomization enthalpy at 298.15 K (kcal/mol): -2205.112434157
Atomization free energy at 298.15 K (kcal/mol): -2024.5624071321