Molecule SMILES: CCC1(O)C(C)C1(C)C
Rotational constants A, B, C (GHz): 2.00158, 1.30453, 1.11184
Dipole moment mu (Debye): 1.3689
Isotropic polarizability alpha (Bohr^3): 89.5
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1331.993
Zero-point vibrational energy (Hartree): 0.22532
Internal energy at 0 K (Hartree): -389.490788
Internal energy at 298.15 K (Hartree): -389.479212
Enthalpy at 298.15 K (Hartree): -389.478268
Free energy at 298.15 K (Hartree): -389.526532
Heat capacity at 298.15 K (cal/mol K): 43.264
Atomization energy at 0 K (kcal/mol): -2288.9426164851
Atomization energy at 298.15 K (kcal/mol): -2303.8974109731
Atomization enthalpy at 298.15 K (kcal/mol): -2318.124295021
Atomization free energy at 298.15 K (kcal/mol): -2122.004514688