Molecule SMILES: CCC1C(C)C1CO
Rotational constants A, B, C (GHz): 2.40533, 1.49008, 1.10476
Dipole moment mu (Debye): 1.326
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1194.1178
Zero-point vibrational energy (Hartree): 0.19889
Internal energy at 0 K (Hartree): -350.190551
Internal energy at 298.15 K (Hartree): -350.180551
Enthalpy at 298.15 K (Hartree): -350.179607
Free energy at 298.15 K (Hartree): -350.225768
Heat capacity at 298.15 K (cal/mol K): 35.957
Atomization energy at 0 K (kcal/mol): -2004.7318677141
Atomization energy at 298.15 K (kcal/mol): -2018.0093306451
Atomization enthalpy at 298.15 K (kcal/mol): -2030.457854187
Atomization free energy at 298.15 K (kcal/mol): -1859.9611488511