Molecule SMILES: CCCC1CC2(O)CC12
Rotational constants A, B, C (GHz): 4.62924, 0.75025, 0.71064
Dipole moment mu (Debye): 1.1003
Isotropic polarizability alpha (Bohr^3): 86.27
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1689.8586
Zero-point vibrational energy (Hartree): 0.204747
Internal energy at 0 K (Hartree): -388.26488
Internal energy at 298.15 K (Hartree): -388.255099
Enthalpy at 298.15 K (Hartree): -388.254155
Free energy at 298.15 K (Hartree): -388.299682
Heat capacity at 298.15 K (cal/mol K): 37.17
Atomization energy at 0 K (kcal/mol): -2147.5259332271
Atomization energy at 298.15 K (kcal/mol): -2161.8300008821
Atomization enthalpy at 298.15 K (kcal/mol): -2174.87089292
Atomization free energy at 298.15 K (kcal/mol): -1993.3676797241