Molecule SMILES: CCC(C)C1CC(=O)C1
Rotational constants A, B, C (GHz): 3.66942, 0.80528, 0.69775
Dipole moment mu (Debye): 3.0003
Isotropic polarizability alpha (Bohr^3): 86.79
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1665.2658
Zero-point vibrational energy (Hartree): 0.203518
Internal energy at 0 K (Hartree): -388.311918
Internal energy at 298.15 K (Hartree): -388.301713
Enthalpy at 298.15 K (Hartree): -388.300769
Free energy at 298.15 K (Hartree): -388.347545
Heat capacity at 298.15 K (cal/mol K): 37.868
Atomization energy at 0 K (kcal/mol): -2177.0427015691
Atomization energy at 298.15 K (kcal/mol): -2191.0807054081
Atomization enthalpy at 298.15 K (kcal/mol): -2204.121597446
Atomization free energy at 298.15 K (kcal/mol): -2023.4021429911