Molecule SMILES: CC(C)C1C(C)CC1=O
Rotational constants A, B, C (GHz): 2.01862, 1.44546, 0.9649
Dipole moment mu (Debye): 2.7048
Isotropic polarizability alpha (Bohr^3): 86.12
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1326.6982
Zero-point vibrational energy (Hartree): 0.203709
Internal energy at 0 K (Hartree): -388.31377
Internal energy at 298.15 K (Hartree): -388.303638
Enthalpy at 298.15 K (Hartree): -388.302693
Free energy at 298.15 K (Hartree): -388.348529
Heat capacity at 298.15 K (cal/mol K): 38.212
Atomization energy at 0 K (kcal/mol): -2178.204848237
Atomization energy at 298.15 K (kcal/mol): -2192.2886602331
Atomization enthalpy at 298.15 K (kcal/mol): -2205.328924762
Atomization free energy at 298.15 K (kcal/mol): -2024.0196118471