Molecule SMILES: CCC1C(C)C1C1CO1
Rotational constants A, B, C (GHz): 2.54354, 1.12254, 1.03641
Dipole moment mu (Debye): 1.552
Isotropic polarizability alpha (Bohr^3): 85.9
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 1338.6838
Zero-point vibrational energy (Hartree): 0.204705
Internal energy at 0 K (Hartree): -388.257749
Internal energy at 298.15 K (Hartree): -388.247727
Enthalpy at 298.15 K (Hartree): -388.246782
Free energy at 298.15 K (Hartree): -388.292867
Heat capacity at 298.15 K (cal/mol K): 37.053
Atomization energy at 0 K (kcal/mol): -2143.0511665481
Atomization energy at 298.15 K (kcal/mol): -2157.2040045341
Atomization enthalpy at 298.15 K (kcal/mol): -2170.244269063
Atomization free energy at 298.15 K (kcal/mol): -1989.0912058891