Molecule SMILES: C1CC(C1)CCCC=O
Rotational constants A, B, C (GHz): 6.10198, 0.51624, 0.49548
Dipole moment mu (Debye): 2.8436
Isotropic polarizability alpha (Bohr^3): 88.1
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 2213.2919
Zero-point vibrational energy (Hartree): 0.204655
Internal energy at 0 K (Hartree): -388.296006
Internal energy at 298.15 K (Hartree): -388.28589
Enthalpy at 298.15 K (Hartree): -388.284946
Free energy at 298.15 K (Hartree): -388.332862
Heat capacity at 298.15 K (cal/mol K): 35.98
Atomization energy at 0 K (kcal/mol): -2167.057778361
Atomization energy at 298.15 K (kcal/mol): -2181.151630501
Atomization enthalpy at 298.15 K (kcal/mol): -2194.192522539
Atomization free energy at 298.15 K (kcal/mol): -2014.188428344