Molecule SMILES: CCC1C2CC1(C)CO2
Rotational constants A, B, C (GHz): 2.43921, 1.38905, 1.09432
Dipole moment mu (Debye): 1.8396
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1242.8986
Zero-point vibrational energy (Hartree): 0.206249
Internal energy at 0 K (Hartree): -388.278027
Internal energy at 298.15 K (Hartree): -388.269082
Enthalpy at 298.15 K (Hartree): -388.268138
Free energy at 298.15 K (Hartree): -388.311399
Heat capacity at 298.15 K (cal/mol K): 35.201
Atomization energy at 0 K (kcal/mol): -2155.7757940501
Atomization energy at 298.15 K (kcal/mol): -2170.6044592291
Atomization enthalpy at 298.15 K (kcal/mol): -2183.645351267
Atomization free energy at 298.15 K (kcal/mol): -2000.7202026771