Molecule SMILES: O=CCC1CCO1
Rotational constants A, B, C (GHz): 8.16125, 1.40108, 1.27457
Dipole moment mu (Debye): 3.6035
Isotropic polarizability alpha (Bohr^3): 57.95
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 913.251
Zero-point vibrational energy (Hartree): 0.124044
Internal energy at 0 K (Hartree): -345.641113
Internal energy at 298.15 K (Hartree): -345.633819
Enthalpy at 298.15 K (Hartree): -345.632875
Free energy at 298.15 K (Hartree): -345.673766
Heat capacity at 298.15 K (cal/mol K): 24.586
Atomization energy at 0 K (kcal/mol): -1428.1546356991
Atomization energy at 298.15 K (kcal/mol): -1436.909013758
Atomization enthalpy at 298.15 K (kcal/mol): -1445.207192774
Atomization free energy at 298.15 K (kcal/mol): -1330.7589638091