Molecule SMILES: CC1(O)CC11CCCO1
Rotational constants A, B, C (GHz): 2.86252, 1.32092, 1.15415
Dipole moment mu (Debye): 2.6798
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1173.2756
Zero-point vibrational energy (Hartree): 0.18207
Internal energy at 0 K (Hartree): -424.220972
Internal energy at 298.15 K (Hartree): -424.212023
Enthalpy at 298.15 K (Hartree): -424.211079
Free energy at 298.15 K (Hartree): -424.2546
Heat capacity at 298.15 K (cal/mol K): 34.798
Atomization energy at 0 K (kcal/mol): -1983.6400352061
Atomization energy at 298.15 K (kcal/mol): -1996.6884573521
Atomization enthalpy at 298.15 K (kcal/mol): -2008.54335738
Atomization free energy at 298.15 K (kcal/mol): -1841.8600242371