Molecule SMILES: CCC1(CO1)C1CCC1
Rotational constants A, B, C (GHz): 2.41571, 1.33465, 1.00127
Dipole moment mu (Debye): 1.6384
Isotropic polarizability alpha (Bohr^3): 85.09
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3402
Electronic spatial extent r2 (Bohr^2): 1297.6926
Zero-point vibrational energy (Hartree): 0.20553
Internal energy at 0 K (Hartree): -388.266108
Internal energy at 298.15 K (Hartree): -388.256679
Enthalpy at 298.15 K (Hartree): -388.255734
Free energy at 298.15 K (Hartree): -388.300716
Heat capacity at 298.15 K (cal/mol K): 35.765
Atomization energy at 0 K (kcal/mol): -2148.296514279
Atomization energy at 298.15 K (kcal/mol): -2162.8214651021
Atomization enthalpy at 298.15 K (kcal/mol): -2175.861729631
Atomization free energy at 298.15 K (kcal/mol): -1994.0165240301