Molecule SMILES: CCC(C=O)C1(C)CC1
Rotational constants A, B, C (GHz): 1.99618, 1.2275, 0.98731
Dipole moment mu (Debye): 2.6939
Isotropic polarizability alpha (Bohr^3): 86.04
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1373.4269
Zero-point vibrational energy (Hartree): 0.203046
Internal energy at 0 K (Hartree): -388.295279
Internal energy at 298.15 K (Hartree): -388.284634
Enthalpy at 298.15 K (Hartree): -388.283689
Free energy at 298.15 K (Hartree): -388.331612
Heat capacity at 298.15 K (cal/mol K): 38.724
Atomization energy at 0 K (kcal/mol): -2166.601579318
Atomization energy at 298.15 K (kcal/mol): -2180.363479197
Atomization enthalpy at 298.15 K (kcal/mol): -2193.403743726
Atomization free energy at 298.15 K (kcal/mol): -2013.4040420941