Molecule SMILES: CCC1CC(=O)C2CC12
Rotational constants A, B, C (GHz): 2.87493, 1.1934, 0.92849
Dipole moment mu (Debye): 3.2965
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1313.2255
Zero-point vibrational energy (Hartree): 0.183271
Internal energy at 0 K (Hartree): -387.121044
Internal energy at 298.15 K (Hartree): -387.112428
Enthalpy at 298.15 K (Hartree): -387.111483
Free energy at 298.15 K (Hartree): -387.154418
Heat capacity at 298.15 K (cal/mol K): 33.362
Atomization energy at 0 K (kcal/mol): -2057.610168617
Atomization energy at 298.15 K (kcal/mol): -2070.8681787691
Atomization enthalpy at 298.15 K (kcal/mol): -2082.722451288
Atomization free energy at 298.15 K (kcal/mol): -1915.9267940341