Molecule SMILES: CCC1(C)CC1(C)O
Rotational constants A, B, C (GHz): 3.12141, 1.50103, 1.23786
Dipole moment mu (Debye): 1.2928
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1103.8271
Zero-point vibrational energy (Hartree): 0.197515
Internal energy at 0 K (Hartree): -350.201487
Internal energy at 298.15 K (Hartree): -350.191572
Enthalpy at 298.15 K (Hartree): -350.190628
Free energy at 298.15 K (Hartree): -350.235257
Heat capacity at 298.15 K (cal/mol K): 37.48
Atomization energy at 0 K (kcal/mol): -2011.594306138
Atomization energy at 298.15 K (kcal/mol): -2024.9251073341
Atomization enthalpy at 298.15 K (kcal/mol): -2037.373630876
Atomization free energy at 298.15 K (kcal/mol): -1865.915581752