Molecule SMILES: CCC1C(C)C(C)C1=O
Rotational constants A, B, C (GHz): 2.4453, 1.23496, 0.93954
Dipole moment mu (Debye): 2.6747
Isotropic polarizability alpha (Bohr^3): 86.08
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1370.6966
Zero-point vibrational energy (Hartree): 0.203787
Internal energy at 0 K (Hartree): -388.31525
Internal energy at 298.15 K (Hartree): -388.304807
Enthalpy at 298.15 K (Hartree): -388.303863
Free energy at 298.15 K (Hartree): -388.350626
Heat capacity at 298.15 K (cal/mol K): 38.333
Atomization energy at 0 K (kcal/mol): -2179.1335615571
Atomization energy at 298.15 K (kcal/mol): -2193.0222182541
Atomization enthalpy at 298.15 K (kcal/mol): -2206.063110292
Atomization free energy at 298.15 K (kcal/mol): -2025.33549822