Molecule SMILES: CCC1C(O)C2CC12C
Rotational constants A, B, C (GHz): 2.21796, 1.40988, 1.02673
Dipole moment mu (Debye): 1.3633
Isotropic polarizability alpha (Bohr^3): 85.73
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1287.0676
Zero-point vibrational energy (Hartree): 0.204513
Internal energy at 0 K (Hartree): -388.270503
Internal energy at 298.15 K (Hartree): -388.260556
Enthalpy at 298.15 K (Hartree): -388.259611
Free energy at 298.15 K (Hartree): -388.304968
Heat capacity at 298.15 K (cal/mol K): 37.829
Atomization energy at 0 K (kcal/mol): -2151.0544163341
Atomization energy at 298.15 K (kcal/mol): -2165.2543174951
Atomization enthalpy at 298.15 K (kcal/mol): -2178.294582024
Atomization free energy at 298.15 K (kcal/mol): -1996.684692298