Molecule SMILES: CC(C)C1C(C)C1C=O
Rotational constants A, B, C (GHz): 2.02432, 1.21866, 0.88699
Dipole moment mu (Debye): 3.4357
Isotropic polarizability alpha (Bohr^3): 87.6
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1421.5501
Zero-point vibrational energy (Hartree): 0.203272
Internal energy at 0 K (Hartree): -388.299903
Internal energy at 298.15 K (Hartree): -388.289257
Enthalpy at 298.15 K (Hartree): -388.288313
Free energy at 298.15 K (Hartree): -388.335631
Heat capacity at 298.15 K (cal/mol K): 38.944
Atomization energy at 0 K (kcal/mol): -2169.503180934
Atomization energy at 298.15 K (kcal/mol): -2183.2644533041
Atomization enthalpy at 298.15 K (kcal/mol): -2196.305345342
Atomization free energy at 298.15 K (kcal/mol): -2015.9260007651