Molecule SMILES: CCC1C2CC1(C)C2O
Rotational constants A, B, C (GHz): 2.28536, 1.22586, 1.08006
Dipole moment mu (Debye): 1.6075
Isotropic polarizability alpha (Bohr^3): 86.32
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1306.8229
Zero-point vibrational energy (Hartree): 0.204767
Internal energy at 0 K (Hartree): -388.248174
Internal energy at 298.15 K (Hartree): -388.238417
Enthalpy at 298.15 K (Hartree): -388.237472
Free energy at 298.15 K (Hartree): -388.282573
Heat capacity at 298.15 K (cal/mol K): 37.346
Atomization energy at 0 K (kcal/mol): -2137.0427678731
Atomization energy at 298.15 K (kcal/mol): -2151.3618957441
Atomization enthalpy at 298.15 K (kcal/mol): -2164.402160273
Atomization free energy at 298.15 K (kcal/mol): -1982.6316282431