Molecule SMILES: C1CC2CCC1OCO2
Rotational constants A, B, C (GHz): 2.05842, 2.01255, 1.75642
Dipole moment mu (Debye): 2.0829
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 956.726
Zero-point vibrational energy (Hartree): 0.187301
Internal energy at 0 K (Hartree): -424.241894
Internal energy at 298.15 K (Hartree): -424.23463
Enthalpy at 298.15 K (Hartree): -424.233686
Free energy at 298.15 K (Hartree): -424.273484
Heat capacity at 298.15 K (cal/mol K): 29.814
Atomization energy at 0 K (kcal/mol): -1996.7687785041
Atomization energy at 298.15 K (kcal/mol): -2010.8745533151
Atomization enthalpy at 298.15 K (kcal/mol): -2022.729453343
Atomization free energy at 298.15 K (kcal/mol): -1853.7099041931