Molecule SMILES: CCC1OCC1(C)C
Rotational constants A, B, C (GHz): 3.1562, 1.41997, 1.28023
Dipole moment mu (Debye): 1.6929
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1117.4602
Zero-point vibrational energy (Hartree): 0.198587
Internal energy at 0 K (Hartree): -350.201683
Internal energy at 298.15 K (Hartree): -350.192184
Enthalpy at 298.15 K (Hartree): -350.19124
Free energy at 298.15 K (Hartree): -350.235803
Heat capacity at 298.15 K (cal/mol K): 34.992
Atomization energy at 0 K (kcal/mol): -2011.717297902
Atomization energy at 298.15 K (kcal/mol): -2025.309142842
Atomization enthalpy at 298.15 K (kcal/mol): -2037.757666384
Atomization free energy at 298.15 K (kcal/mol): -1866.258201666