Molecule SMILES: CCC1(O)CCC11CC1
Rotational constants A, B, C (GHz): 2.53332, 1.26724, 1.17221
Dipole moment mu (Debye): 1.4152
Isotropic polarizability alpha (Bohr^3): 85.84
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1237.3511
Zero-point vibrational energy (Hartree): 0.20427
Internal energy at 0 K (Hartree): -388.272499
Internal energy at 298.15 K (Hartree): -388.26272
Enthalpy at 298.15 K (Hartree): -388.261776
Free energy at 298.15 K (Hartree): -388.306597
Heat capacity at 298.15 K (cal/mol K): 37.894
Atomization energy at 0 K (kcal/mol): -2152.306924298
Atomization energy at 298.15 K (kcal/mol): -2166.612246971
Atomization enthalpy at 298.15 K (kcal/mol): -2179.653139009
Atomization free energy at 298.15 K (kcal/mol): -1997.706904459