Molecule SMILES: CC1CC2CCC1CO2
Rotational constants A, B, C (GHz): 2.42657, 1.56467, 1.54528
Dipole moment mu (Debye): 1.472
Isotropic polarizability alpha (Bohr^3): 83.29
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1060.4136
Zero-point vibrational energy (Hartree): 0.209739
Internal energy at 0 K (Hartree): -388.317567
Internal energy at 298.15 K (Hartree): -388.309594
Enthalpy at 298.15 K (Hartree): -388.30865
Free energy at 298.15 K (Hartree): -388.350024
Heat capacity at 298.15 K (cal/mol K): 32.412
Atomization energy at 0 K (kcal/mol): -2180.5874999101
Atomization energy at 298.15 K (kcal/mol): -2196.0261038371
Atomization enthalpy at 298.15 K (kcal/mol): -2209.066995875
Atomization free energy at 298.15 K (kcal/mol): -2024.9577378021