Molecule SMILES: CC(=O)C1(CCCC1)C
Rotational constants A, B, C (GHz): 2.18736, 1.35351, 1.31917
Dipole moment mu (Debye): 2.4984
Isotropic polarizability alpha (Bohr^3): 84.55
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1189.366
Zero-point vibrational energy (Hartree): 0.205244
Internal energy at 0 K (Hartree): -388.334627
Internal energy at 298.15 K (Hartree): -388.324724
Enthalpy at 298.15 K (Hartree): -388.32378
Free energy at 298.15 K (Hartree): -388.370566
Heat capacity at 298.15 K (cal/mol K): 36.924
Atomization energy at 0 K (kcal/mol): -2191.2928034501
Atomization energy at 298.15 K (kcal/mol): -2205.520315007
Atomization enthalpy at 298.15 K (kcal/mol): -2218.561207045
Atomization free energy at 298.15 K (kcal/mol): -2037.84802768