Molecule SMILES: CCC1C2COCC12C
Rotational constants A, B, C (GHz): 2.24389, 1.4064, 1.11849
Dipole moment mu (Debye): 1.5018
Isotropic polarizability alpha (Bohr^3): 85.59
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1250.1171
Zero-point vibrational energy (Hartree): 0.206207
Internal energy at 0 K (Hartree): -388.292973
Internal energy at 298.15 K (Hartree): -388.283601
Enthalpy at 298.15 K (Hartree): -388.282657
Free energy at 298.15 K (Hartree): -388.326896
Heat capacity at 298.15 K (cal/mol K): 35.681
Atomization energy at 0 K (kcal/mol): -2165.1545435641
Atomization energy at 298.15 K (kcal/mol): -2179.7152624
Atomization enthalpy at 298.15 K (kcal/mol): -2192.756154438
Atomization free energy at 298.15 K (kcal/mol): -2010.44470965