Molecule SMILES: CCC1CC1(O)C1CC1
Rotational constants A, B, C (GHz): 3.47177, 0.91724, 0.82583
Dipole moment mu (Debye): 1.3111
Isotropic polarizability alpha (Bohr^3): 86.54
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1521.6541
Zero-point vibrational energy (Hartree): 0.204306
Internal energy at 0 K (Hartree): -388.266358
Internal energy at 298.15 K (Hartree): -388.25632
Enthalpy at 298.15 K (Hartree): -388.255376
Free energy at 298.15 K (Hartree): -388.301421
Heat capacity at 298.15 K (cal/mol K): 38.123
Atomization energy at 0 K (kcal/mol): -2148.4533915291
Atomization energy at 298.15 K (kcal/mol): -2162.5961893711
Atomization enthalpy at 298.15 K (kcal/mol): -2175.637081409
Atomization free energy at 298.15 K (kcal/mol): -1994.4589178751