Molecule SMILES: CCC1(O)CC2CC12
Rotational constants A, B, C (GHz): 3.59557, 1.59357, 1.4566
Dipole moment mu (Debye): 1.1713
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 976.6356
Zero-point vibrational energy (Hartree): 0.17632
Internal energy at 0 K (Hartree): -348.977244
Internal energy at 298.15 K (Hartree): -348.968979
Enthalpy at 298.15 K (Hartree): -348.968035
Free energy at 298.15 K (Hartree): -349.009421
Heat capacity at 298.15 K (cal/mol K): 32.296
Atomization energy at 0 K (kcal/mol): -1871.222425365
Atomization energy at 298.15 K (kcal/mol): -1883.811510923
Atomization enthalpy at 298.15 K (kcal/mol): -1895.074042455
Atomization free energy at 298.15 K (kcal/mol): -1737.915040914