Molecule SMILES: CC(C)C1CCC1O
Rotational constants A, B, C (GHz): 3.04914, 1.56636, 1.19266
Dipole moment mu (Debye): 1.3809
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1106.3264
Zero-point vibrational energy (Hartree): 0.199288
Internal energy at 0 K (Hartree): -350.200411
Internal energy at 298.15 K (Hartree): -350.191102
Enthalpy at 298.15 K (Hartree): -350.190158
Free energy at 298.15 K (Hartree): -350.233973
Heat capacity at 298.15 K (cal/mol K): 35.041
Atomization energy at 0 K (kcal/mol): -2010.919106454
Atomization energy at 298.15 K (kcal/mol): -2024.6301781041
Atomization enthalpy at 298.15 K (kcal/mol): -2037.078701646
Atomization free energy at 298.15 K (kcal/mol): -1865.109860196