Molecule SMILES: CCC1(CO1)C1CO1
Rotational constants A, B, C (GHz): 3.82301, 1.54082, 1.26609
Dipole moment mu (Debye): 2.5469
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3416
Electronic spatial extent r2 (Bohr^2): 1007.4631
Zero-point vibrational energy (Hartree): 0.152258
Internal energy at 0 K (Hartree): -384.896532
Internal energy at 298.15 K (Hartree): -384.888268
Enthalpy at 298.15 K (Hartree): -384.887323
Free energy at 298.15 K (Hartree): -384.929465
Heat capacity at 298.15 K (cal/mol K): 30.243
Atomization energy at 0 K (kcal/mol): -1684.241686108
Atomization energy at 298.15 K (kcal/mol): -1695.053666178
Atomization enthalpy at 298.15 K (kcal/mol): -1705.129578191
Atomization free energy at 298.15 K (kcal/mol): -1564.523636561