Molecule SMILES: CC1(CC(=O)C12CC2)C
Rotational constants A, B, C (GHz): 2.11128, 1.59081, 1.24719
Dipole moment mu (Debye): 2.978
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1139.3612
Zero-point vibrational energy (Hartree): 0.180207
Internal energy at 0 K (Hartree): -387.0996
Internal energy at 298.15 K (Hartree): -387.090152
Enthalpy at 298.15 K (Hartree): -387.089207
Free energy at 298.15 K (Hartree): -387.13378
Heat capacity at 298.15 K (cal/mol K): 36.116
Atomization energy at 0 K (kcal/mol): -2044.1538656211
Atomization energy at 298.15 K (kcal/mol): -2056.8897882851
Atomization enthalpy at 298.15 K (kcal/mol): -2068.744060804
Atomization free energy at 298.15 K (kcal/mol): -1902.9762632921