Molecule SMILES: CCC1COCO1
Rotational constants A, B, C (GHz): 6.06879, 1.80561, 1.52
Dipole moment mu (Debye): 1.3458
Isotropic polarizability alpha (Bohr^3): 60.01
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.34
Electronic spatial extent r2 (Bohr^2): 835.8032
Zero-point vibrational energy (Hartree): 0.14901
Internal energy at 0 K (Hartree): -346.857871
Internal energy at 298.15 K (Hartree): -346.850571
Enthalpy at 298.15 K (Hartree): -346.849627
Free energy at 298.15 K (Hartree): -346.889986
Heat capacity at 298.15 K (cal/mol K): 25.768
Atomization energy at 0 K (kcal/mol): -1563.829611607
Atomization energy at 298.15 K (kcal/mol): -1574.3573301
Atomization enthalpy at 298.15 K (kcal/mol): -1583.841501126
Atomization free energy at 298.15 K (kcal/mol): -1452.7253781031