Molecule SMILES: CCC1(C)C2CCC1O2
Rotational constants A, B, C (GHz): 2.50113, 1.53004, 1.24934
Dipole moment mu (Debye): 1.7106
Isotropic polarizability alpha (Bohr^3): 84.01
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1143.2919
Zero-point vibrational energy (Hartree): 0.206669
Internal energy at 0 K (Hartree): -388.277897
Internal energy at 298.15 K (Hartree): -388.269143
Enthalpy at 298.15 K (Hartree): -388.268198
Free energy at 298.15 K (Hartree): -388.310972
Heat capacity at 298.15 K (cal/mol K): 34.995
Atomization energy at 0 K (kcal/mol): -2155.6942178801
Atomization energy at 298.15 K (kcal/mol): -2170.6427372781
Atomization enthalpy at 298.15 K (kcal/mol): -2183.683001807
Atomization free energy at 298.15 K (kcal/mol): -2000.4522563341