Molecule SMILES: CCCC1(O)CC2CC12
Rotational constants A, B, C (GHz): 3.0745, 0.99193, 0.90216
Dipole moment mu (Debye): 1.1931
Isotropic polarizability alpha (Bohr^3): 85.52
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1440.0344
Zero-point vibrational energy (Hartree): 0.204688
Internal energy at 0 K (Hartree): -388.265588
Internal energy at 298.15 K (Hartree): -388.255939
Enthalpy at 298.15 K (Hartree): -388.254995
Free energy at 298.15 K (Hartree): -388.300021
Heat capacity at 298.15 K (cal/mol K): 37.179
Atomization energy at 0 K (kcal/mol): -2147.970209599
Atomization energy at 298.15 K (kcal/mol): -2162.3571084421
Atomization enthalpy at 298.15 K (kcal/mol): -2175.39800048
Atomization free energy at 298.15 K (kcal/mol): -1993.5804052751