Molecule SMILES: CC12CCC1CO2
Rotational constants A, B, C (GHz): 3.6237, 3.19459, 2.27907
Dipole moment mu (Debye): 1.6443
Isotropic polarizability alpha (Bohr^3): 63.48
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 667.264
Zero-point vibrational energy (Hartree): 0.148616
Internal energy at 0 K (Hartree): -309.692577
Internal energy at 298.15 K (Hartree): -309.685927
Enthalpy at 298.15 K (Hartree): -309.684983
Free energy at 298.15 K (Hartree): -309.722913
Heat capacity at 298.15 K (cal/mol K): 25.472
Atomization energy at 0 K (kcal/mol): -1596.7819917241
Atomization energy at 298.15 K (kcal/mol): -1607.718218576
Atomization enthalpy at 298.15 K (kcal/mol): -1617.202389602
Atomization free energy at 298.15 K (kcal/mol): -1484.817443381