Molecule SMILES: CCC1(C)C(C)CC1=O
Rotational constants A, B, C (GHz): 1.8843, 1.48779, 1.15496
Dipole moment mu (Debye): 2.7093
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1250.9702
Zero-point vibrational energy (Hartree): 0.203157
Internal energy at 0 K (Hartree): -388.314516
Internal energy at 298.15 K (Hartree): -388.304023
Enthalpy at 298.15 K (Hartree): -388.303079
Free energy at 298.15 K (Hartree): -388.349658
Heat capacity at 298.15 K (cal/mol K): 38.947
Atomization energy at 0 K (kcal/mol): -2178.6729699511
Atomization energy at 298.15 K (kcal/mol): -2192.5302511981
Atomization enthalpy at 298.15 K (kcal/mol): -2205.571143236
Atomization free energy at 298.15 K (kcal/mol): -2024.728069508