Molecule SMILES: CCC1CCC(O)C1C
Rotational constants A, B, C (GHz): 3.01696, 1.01245, 0.8651
Dipole moment mu (Debye): 1.4984
Isotropic polarizability alpha (Bohr^3): 87.62
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1467.7304
Zero-point vibrational energy (Hartree): 0.22924
Internal energy at 0 K (Hartree): -389.512764
Internal energy at 298.15 K (Hartree): -389.50246
Enthalpy at 298.15 K (Hartree): -389.501516
Free energy at 298.15 K (Hartree): -389.547812
Heat capacity at 298.15 K (cal/mol K): 39.126
Atomization energy at 0 K (kcal/mol): -2302.7327542691
Atomization energy at 298.15 K (kcal/mol): -2318.4857402051
Atomization enthalpy at 298.15 K (kcal/mol): -2332.712624253
Atomization free energy at 298.15 K (kcal/mol): -2135.3579062081