Molecule SMILES: OC1CC2CCC1C2O
Rotational constants A, B, C (GHz): 2.21243, 1.74393, 1.43622
Dipole moment mu (Debye): 1.8481
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1029.2628
Zero-point vibrational energy (Hartree): 0.185358
Internal energy at 0 K (Hartree): -424.242134
Internal energy at 298.15 K (Hartree): -424.234082
Enthalpy at 298.15 K (Hartree): -424.233138
Free energy at 298.15 K (Hartree): -424.274182
Heat capacity at 298.15 K (cal/mol K): 32.784
Atomization energy at 0 K (kcal/mol): -1996.9193806641
Atomization energy at 298.15 K (kcal/mol): -2010.5306783831
Atomization enthalpy at 298.15 K (kcal/mol): -2022.385578411
Atomization free energy at 298.15 K (kcal/mol): -1854.1479054751