Molecule SMILES: CCC1OC1C(C)C
Rotational constants A, B, C (GHz): 3.7233, 1.11617, 0.99829
Dipole moment mu (Debye): 1.7018
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3436
Electronic spatial extent r2 (Bohr^2): 1308.9192
Zero-point vibrational energy (Hartree): 0.198037
Internal energy at 0 K (Hartree): -350.201297
Internal energy at 298.15 K (Hartree): -350.191409
Enthalpy at 298.15 K (Hartree): -350.190464
Free energy at 298.15 K (Hartree): -350.236365
Heat capacity at 298.15 K (cal/mol K): 35.691
Atomization energy at 0 K (kcal/mol): -2011.475079428
Atomization energy at 298.15 K (kcal/mol): -2024.8228233671
Atomization enthalpy at 298.15 K (kcal/mol): -2037.2707194
Atomization free energy at 298.15 K (kcal/mol): -1866.610861724