Molecule SMILES: CC12CCC(C1)OCO2
Rotational constants A, B, C (GHz): 2.5515, 1.78838, 1.49086
Dipole moment mu (Debye): 1.8344
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 996.7758
Zero-point vibrational energy (Hartree): 0.185236
Internal energy at 0 K (Hartree): -424.248882
Internal energy at 298.15 K (Hartree): -424.241377
Enthalpy at 298.15 K (Hartree): -424.240433
Free energy at 298.15 K (Hartree): -424.280142
Heat capacity at 298.15 K (cal/mol K): 31.441
Atomization energy at 0 K (kcal/mol): -2001.1538113961
Atomization energy at 298.15 K (kcal/mol): -2015.1083565381
Atomization enthalpy at 298.15 K (kcal/mol): -2026.963256566
Atomization free energy at 298.15 K (kcal/mol): -1857.8878591151