Molecule SMILES: CC1(CC(C1=O)(C)C)C
Rotational constants A, B, C (GHz): 2.27174, 1.28004, 1.27617
Dipole moment mu (Debye): 2.4777
Isotropic polarizability alpha (Bohr^3): 86
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1229.4903
Zero-point vibrational energy (Hartree): 0.202213
Internal energy at 0 K (Hartree): -388.320551
Internal energy at 298.15 K (Hartree): -388.309701
Enthalpy at 298.15 K (Hartree): -388.308757
Free energy at 298.15 K (Hartree): -388.356859
Heat capacity at 298.15 K (cal/mol K): 39.954
Atomization energy at 0 K (kcal/mol): -2182.4599867661
Atomization energy at 298.15 K (kcal/mol): -2196.0932473001
Atomization enthalpy at 298.15 K (kcal/mol): -2209.134139338
Atomization free energy at 298.15 K (kcal/mol): -2029.2467618171