Molecule SMILES: CCC1CC2(O)CC12
Rotational constants A, B, C (GHz): 4.96448, 1.23318, 1.1188
Dipole moment mu (Debye): 1.1211
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 1130.7101
Zero-point vibrational energy (Hartree): 0.176495
Internal energy at 0 K (Hartree): -348.976321
Internal energy at 298.15 K (Hartree): -348.967932
Enthalpy at 298.15 K (Hartree): -348.966987
Free energy at 298.15 K (Hartree): -349.008835
Heat capacity at 298.15 K (cal/mol K): 32.253
Atomization energy at 0 K (kcal/mol): -1870.643234558
Atomization energy at 298.15 K (kcal/mol): -1883.1545090001
Atomization enthalpy at 298.15 K (kcal/mol): -1894.416413023
Atomization free energy at 298.15 K (kcal/mol): -1737.54732064