Molecule SMILES: CC1OC(=O)C1C1CC1
Rotational constants A, B, C (GHz): 2.32599, 1.38867, 0.95184
Dipole moment mu (Debye): 4.2192
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1253.6522
Zero-point vibrational energy (Hartree): 0.158853
Internal energy at 0 K (Hartree): -423.045879
Internal energy at 298.15 K (Hartree): -423.037098
Enthalpy at 298.15 K (Hartree): -423.036154
Free energy at 298.15 K (Hartree): -423.08006
Heat capacity at 298.15 K (cal/mol K): 32.354
Atomization energy at 0 K (kcal/mol): -1874.1102217831
Atomization energy at 298.15 K (kcal/mol): -1885.486959953
Atomization enthalpy at 298.15 K (kcal/mol): -1896.155867971
Atomization free energy at 298.15 K (kcal/mol): -1746.0481850631